methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate

C32H28ClN3O7 — CID 18398863

About methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate (PubChem CID 18398863) 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)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate
• PubChem CID: 18398863
• 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)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OC(C)c3cccc(=O)[nH]3)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C32H28ClN3O7/c1-17(24-6-5-7-27(37)35-24)43-21-12-13-22-23(16-21)31(38)36(20-10-8-19(34)9-11-20)30(32(39)42-4)28(22)18-14-25(40-2)29(33)26(15-18)41-3/h5-17H,34H2,1-4H3,(H,35,37)
• InChIKey: OLMXKKHGEKINHJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate (CID 18398863) is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate.

What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate?

The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OC(C)c3cccc(=O)[nH]3)cc2c(=O)n1-c1ccc(N)cc1.

What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate?

The InChIKey is OLMXKKHGEKINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O7/c1-17(24-6-5-7-27(37)35-24)43-21-12-13-22-23(16-21)31(38)36(20-10-8-19(34)9-11-20)30(32(39)42-4)28(22)18-14-25(40-2)29(33)26(15-18)41-3/h5-17H,34H2,1-4H3,(H,35,37).

What are the key properties of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate?

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate has a molecular weight of 602.04 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-[1-(6-oxo-1H-pyridin-2-yl)ethoxy]isoquinoline-3-carboxylate is sourced from PubChem (CID 18398863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).