methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C33H31N3O8 — CID 18399185

About methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399185) has the molecular formula C33H31N3O8 and a molecular weight of 597.62 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18399185
• Molecular Formula: C33H31N3O8
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.21
• IUPAC Name: methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OCc3ccccn3)c(OC)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C33H31N3O8/c1-39-25-17-24-23(16-26(25)44-18-21-8-6-7-13-35-21)29(19-14-27(40-2)31(42-4)28(15-19)41-3)30(33(38)43-5)36(32(24)37)22-11-9-20(34)10-12-22/h6-17H,18,34H2,1-5H3
• InChIKey: CLLHTUSNVASFJX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 133.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399185) is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OCc3ccccn3)c(OC)cc2c(=O)n1-c1ccc(N)cc1.

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

The InChIKey is CLLHTUSNVASFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O8/c1-39-25-17-24-23(16-26(25)44-18-21-8-6-7-13-35-21)29(19-14-27(40-2)31(42-4)28(15-19)41-3)30(33(38)43-5)36(32(24)37)22-11-9-20(34)10-12-22/h6-17H,18,34H2,1-5H3.

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

methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).