methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride

C34H33ClN2O7 — CID 18398936

About methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398936) has the molecular formula C34H33ClN2O7 and a molecular weight of 617.10 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
• PubChem CID: 18398936
• Molecular Formula: C34H33ClN2O7
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.20
• IUPAC Name: methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
• InChI: InChI=1S/C34H32N2O7.ClH/c1-20-27(39-2)15-22(16-28(20)40-3)31-25-17-29(41-4)30(43-19-21-9-7-6-8-10-21)18-26(25)33(37)36(32(31)34(38)42-5)24-13-11-23(35)12-14-24;/h6-18H,19,35H2,1-5H3;1H
• InChIKey: QEHITLVZDXLRRB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?

The IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride (CID 18398936) is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.

What is the InChIKey of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?

The InChIKey is QEHITLVZDXLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O7.ClH/c1-20-27(39-2)15-22(16-28(20)40-3)31-25-17-29(41-4)30(43-19-21-9-7-6-8-10-21)18-26(25)33(37)36(32(31)34(38)42-5)24-13-11-23(35)12-14-24;/h6-18H,19,35H2,1-5H3;1H.

What are the key properties of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 617.10 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).