methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C33H29N3O9 — CID 18399307

About methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399307) has the molecular formula C33H29N3O9 and a molecular weight of 611.61 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18399307
• Molecular Formula: C33H29N3O9
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.19
• IUPAC Name: methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2c(=O)n1-c1ccc(N)cc1
• InChI: InChI=1S/C33H29N3O9/c1-41-27-15-20(16-28(42-2)31(27)43-3)29-25-13-12-24(45-18-19-6-5-7-23(14-19)36(39)40)17-26(25)32(37)35(30(29)33(38)44-4)22-10-8-21(34)9-11-22/h5-17H,18,34H2,1-4H3
• InChIKey: OZQLGJUZUUWXMA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.54
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399307) is methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2c(=O)n1-c1ccc(N)cc1.

What is the InChIKey of methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The InChIKey is OZQLGJUZUUWXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O9/c1-41-27-15-20(16-28(42-2)31(27)43-3)29-25-13-12-24(45-18-19-6-5-7-23(14-19)36(39)40)17-26(25)32(37)35(30(29)33(38)44-4)22-10-8-21(34)9-11-22/h5-17H,18,34H2,1-4H3.

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

methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 611.61 g/mol, XLogP of 5.54, 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-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).