methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride

C32H31Cl2N3O7 — CID 18398930

About methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride

methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 18398930) has the molecular formula C32H31Cl2N3O7 and a molecular weight of 640.52 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
• PubChem CID: 18398930
• Molecular Formula: C32H31Cl2N3O7
• Molecular Weight: 640.52 g/mol
• Exact Mass: 639.15
• IUPAC Name: methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OCc3ccccn3)c2c(=O)n1-c1ccc(N)cc1.Cl.Cl
• InChI: InChI=1S/C32H29N3O7.2ClH/c1-38-25-16-19(17-26(39-2)30(25)40-3)27-23-9-7-10-24(42-18-21-8-5-6-15-34-21)28(23)31(36)35(29(27)32(37)41-4)22-13-11-20(33)12-14-22;;/h5-17H,18,33H2,1-4H3;2*1H
• InChIKey: RLZSHMFZIGKCEL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
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)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride (CID 18398930) is methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride.

What is the SMILES notation for methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The canonical SMILES for methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OCc3ccccn3)c2c(=O)n1-c1ccc(N)cc1.Cl.Cl.

What is the InChIKey of methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

The InChIKey is RLZSHMFZIGKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7.2ClH/c1-38-25-16-19(17-26(39-2)30(25)40-3)27-23-9-7-10-24(42-18-21-8-5-6-15-34-21)28(23)31(36)35(29(27)32(37)41-4)22-13-11-20(33)12-14-22;;/h5-17H,18,33H2,1-4H3;2*1H.

What are the key properties of methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride?

methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 640.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 18398930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).