methyl 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride

Systemtic Name: methyl 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride Openeye Name: methyl 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoate hydrochloride CAS Name: 3-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 3-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride Traditional Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid methyl ester hydrochloride Formula: C23H28ClN3O4S MolecularWeight: 478.00412

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl

InChI

InChI=1S/C23H27N3O4S.ClH/c1-30-23(27)19-8-2-6-18(16-19)7-4-14-26(15-5-12-24)31(28,29)22-10-3-9-20-17-25-13-11-21(20)22;/h2-3,6,8-11,13,16-17H,4-5,7,12,14-15,24H2,1H3;1H