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Isoquinolines and derivatives

Aromatic heterocyclic organic compounds that consist of a benzene ring fused to a pyridine ring; they are structural isomers of quinoline. Includes compounds that are derived from isoquinolines.

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1

(S)-Laudanosine, TRC

CAS: 2688-77-9 Molecular Formula: C21H27NO4 Molecular Weight (g/mol): 357.44 Synonym: (1S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinoline,Laudanosine,(+)-Laudanosine,(S)-(+)-Laudanosine,(S)-Laudanosine,L-(+)-Laudanosine,L-Laudanosine,(+)-Laudanosine,,NSC 35045,O-Methylcodamine; SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC

CAS 2688-77-9
Molecular Weight (g/mol) 357.44
SMILES CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC
Synonym (1S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinoline,Laudanosine,(+)-Laudanosine,(S)-(+)-Laudanosine,(S)-Laudanosine,L-(+)-Laudanosine,L-Laudanosine,(+)-Laudanosine,,NSC 35045,O-Methylcodamine;
Molecular Formula C21H27NO4
2

(R,S)-Palonosetron Hydrochloride (90%), TRC

CAS: 135755-51-0 Molecular Formula: C19 H24 N2 O . Cl H Molecular Weight (g/mol): 332.87 Synonym: 1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aR)-,1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, monohydrochloride, [S-(R*,S*)]-,1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aR)- (9CI),(3aR)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride (1:1),RS 25233-198 IUPAC Name: (3aR)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride SMILES: Cl.O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5

CAS 135755-51-0
Molecular Weight (g/mol) 332.87
SMILES Cl.O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5
Synonym 1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aR)-,1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, monohydrochloride, [S-(R*,S*)]-,1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aR)- (9CI),(3aR)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride (1:1),RS 25233-198
IUPAC Name (3aR)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
Molecular Formula C19 H24 N2 O . Cl H
3

(S,R)-Palonosetron Hydrochloride Contains up to ~35% (R,R)-isomer, TRC

CAS: 135729-76-9 Molecular Formula: C19 H24 N2 O . Cl H Molecular Weight (g/mol): 332.87 Synonym: 1H-Benz[de]isoquinolin-1-one, 2-(3R)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-,1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, monohydrochloride, [R-(R*,S*)]- (9CI),(3aS)-2-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride (1:1),RS 25233-197 IUPAC Name: (3aS)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride SMILES: Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@H]4CN5CCC4CC5

CAS 135729-76-9
Molecular Weight (g/mol) 332.87
SMILES Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@H]4CN5CCC4CC5
Synonym 1H-Benz[de]isoquinolin-1-one, 2-(3R)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-,1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, monohydrochloride, [R-(R*,S*)]- (9CI),(3aS)-2-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride (1:1),RS 25233-197
IUPAC Name (3aS)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
Molecular Formula C19 H24 N2 O . Cl H
4

Thermo Scientific Chemicals Atracurium besylate, 96%

CAS: 64228-81-5 Molecular Formula: C53H72N2O12·2C6H5O3S Molecular Weight (g/mol): 1243.49 InChI Key: XXZSQOVSEBAPGS-UHFFFAOYSA-L Synonym: atracurium besylate,atracurium besilate,tracrium,atracurii besilas,besilate d'atracurium,besilato de atracurio,tracrium preservative free,atracurii besilas inn-latin,bw 33a PubChem CID: 47320 ChEBI: CHEBI:2915 IUPAC Name: benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]

PubChem CID 47320
CAS 64228-81-5
Molecular Weight (g/mol) 1243.49
ChEBI CHEBI:2915
SMILES C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
Synonym atracurium besylate,atracurium besilate,tracrium,atracurii besilas,besilate d'atracurium,besilato de atracurio,tracrium preservative free,atracurii besilas inn-latin,bw 33a
IUPAC Name benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
InChI Key XXZSQOVSEBAPGS-UHFFFAOYSA-L
Molecular Formula C53H72N2O12·2C6H5O3S