methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

C36H30BrN3O7 — CID 18398878

About methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (PubChem CID 18398878) has the molecular formula C36H30BrN3O7 and a molecular weight of 696.55 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
• PubChem CID: 18398878
• Molecular Formula: C36H30BrN3O7
• Molecular Weight: 696.55 g/mol
• Exact Mass: 695.13
• IUPAC Name: methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C36H30BrN3O7/c1-43-28-17-25-26(18-29(28)47-19-23-12-9-20-7-5-6-8-27(20)39-23)35(41)40(24-13-10-22(38)11-14-24)34(36(42)46-4)32(25)21-15-30(44-2)33(37)31(16-21)45-3/h5-18H,19,38H2,1-4H3
• InChIKey: HDONQRZJDGDSFH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.55
LogP ≤ 5	6.94
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)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (CID 18398878) is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.

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

The InChIKey is HDONQRZJDGDSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrN3O7/c1-43-28-17-25-26(18-29(28)47-19-23-12-9-20-7-5-6-8-27(20)39-23)35(41)40(24-13-10-22(38)11-14-24)34(36(42)46-4)32(25)21-15-30(44-2)33(37)31(16-21)45-3/h5-18H,19,38H2,1-4H3.

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

methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate has a molecular weight of 696.55 g/mol, XLogP of 6.94, 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)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 18398878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).