methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate

C32H28ClN3O7 — CID 18399044

About methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate (PubChem CID 18399044) has the molecular formula C32H28ClN3O7 and a molecular weight of 602.04 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate
• PubChem CID: 18399044
• Molecular Formula: C32H28ClN3O7
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.16
• IUPAC Name: methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C32H28ClN3O7/c1-40-26-13-18(14-27(41-2)29(26)33)28-24-12-11-23(43-17-21-6-4-5-20(16-37)35-21)15-25(24)31(38)36(30(28)32(39)42-3)22-9-7-19(34)8-10-22/h4-15,37H,16-17,34H2,1-3H3
• InChIKey: IEYFQIHECATOLZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate?

The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate (CID 18399044) is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate.

What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate?

The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c(=O)n1-c1ccc(N)cc1.

What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate?

The InChIKey is IEYFQIHECATOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O7/c1-40-26-13-18(14-27(41-2)29(26)33)28-24-12-11-23(43-17-21-6-4-5-20(16-37)35-21)15-25(24)31(38)36(30(28)32(39)42-3)22-9-7-19(34)8-10-22/h4-15,37H,16-17,34H2,1-3H3.

What are the key properties of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate?

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate has a molecular weight of 602.04 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 18399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).