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

C36H36N2O10 — CID 18399368

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

methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399368) has the molecular formula C36H36N2O10 and a molecular weight of 656.69 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18399368
• Molecular Formula: C36H36N2O10
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.24
• IUPAC Name: methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3cc(OC)ccc3OC)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C36H36N2O10/c1-41-24-12-13-27(42-2)21(14-24)19-48-29-18-26-25(17-28(29)43-3)32(20-15-30(44-4)34(46-6)31(16-20)45-5)33(36(40)47-7)38(35(26)39)23-10-8-22(37)9-11-23/h8-18H,19,37H2,1-7H3
• InChIKey: PEIXGTUWGHAECC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	5.66
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399368) is methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3cc(OC)ccc3OC)cc2c(=O)n1-c1ccc(N)cc1.

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

The InChIKey is PEIXGTUWGHAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O10/c1-41-24-12-13-27(42-2)21(14-24)19-48-29-18-26-25(17-28(29)43-3)32(20-15-30(44-4)34(46-6)31(16-20)45-5)33(36(40)47-7)38(35(26)39)23-10-8-22(37)9-11-23/h8-18H,19,37H2,1-7H3.

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

methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 656.69 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).