4-[carbamimidoyl-[(3-isoquinolin-1-ylphenyl)methoxycarbonyl]amino]benzoate hydrate hydrochloride

Systemtic Name: 4-[carbamimidoyl-[(3-isoquinolin-1-ylphenyl)methoxycarbonyl]amino]benzoate hydrate hydrochloride Openeye Name: 4-[carbamimidoyl-[[3-(1-isoquinolyl)phenyl]methoxycarbonyl]amino]benzoate hydrate hydrochloride CAS Name: 4-[carbamimidoyl-[[3-(1-isoquinolinyl)phenyl]methoxy-oxomethyl]amino]benzoate hydrate hydrochloride IUPAC Name: 4-[carbamimidoyl-[(3-isoquinolin-1-ylphenyl)methoxycarbonyl]amino]benzoate hydrate hydrochloride Traditional Name: 4-[amidino-[3-(1-isoquinolyl)benzyl]oxycarbonyl-amino]benzoate hydrate hydrochloride Formula: C25H22ClN4O5- MolecularWeight: 493.91898

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CN=C2C3=CC(=CC=C3)COC(=O)N(C4=CC=C(C=C4)C(=O)[O-])C(=N)N.O.Cl

Isomeric SMILES

C1=CC=C2C(=C1)C=CN=C2C3=CC(=CC=C3)COC(=O)N(C4=CC=C(C=C4)C(=O)[O-])C(=N)N.O.Cl

InChI

InChI=1S/C25H20N4O4.ClH.H2O/c26-24(27)29(20-10-8-18(9-11-20)23(30)31)25(32)33-15-16-4-3-6-19(14-16)22-21-7-2-1-5-17(21)12-13-28-22;;/h1-14H,15H2,(H3,26,27)(H,30,31);1H;1H2/p-1