methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C34H32ClN3O10 — CID 70074026

About methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 70074026) has the molecular formula C34H32ClN3O10 and a molecular weight of 678.09 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
• PubChem CID: 70074026
• Molecular Formula: C34H32ClN3O10
• Molecular Weight: 678.09 g/mol
• Exact Mass: 677.18
• IUPAC Name: methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
• InChI: InChI=1S/C34H31N3O10.ClH/c1-42-26-16-24-25(17-27(26)47-18-19-6-10-23(11-7-19)37(40)41)33(38)36(22-12-8-21(35)9-13-22)31(34(39)46-5)30(24)20-14-28(43-2)32(45-4)29(15-20)44-3;/h6-17H,18,35H2,1-5H3;1H
• InChIKey: WMZPRILEMQVVGL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 163.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.09
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?

The IUPAC name of methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 70074026) is methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.

What is the InChIKey of methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?

The InChIKey is WMZPRILEMQVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O10.ClH/c1-42-26-16-24-25(17-27(26)47-18-19-6-10-23(11-7-19)37(40)41)33(38)36(22-12-8-21(35)9-13-22)31(34(39)46-5)30(24)20-14-28(43-2)32(45-4)29(15-20)44-3;/h6-17H,18,35H2,1-5H3;1H.

What are the key properties of methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?

methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 678.09 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 70074026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).