1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide

C31H34N4O4 — CID 46833317

About 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide

1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 46833317) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide
• PubChem CID: 46833317
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide
• SMILES: COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(C)cc1C)cn2CCCCCC(=O)Nc1ccccc1N
• InChI: InChI=1S/C31H34N4O4/c1-20-12-14-26(21(2)17-20)34-31(38)24-19-35(28-15-13-22(39-3)18-23(28)30(24)37)16-8-4-5-11-29(36)33-27-10-7-6-9-25(27)32/h6-7,9-10,12-15,17-19H,4-5,8,11,16,32H2,1-3H3,(H,33,36)(H,34,38)
• InChIKey: GURMBGALDUELBN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 115.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide?

The IUPAC name of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide (CID 46833317) is 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(C)cc1C)cn2CCCCCC(=O)Nc1ccccc1N.

What is the InChIKey of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide?

The InChIKey is GURMBGALDUELBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-20-12-14-26(21(2)17-20)34-31(38)24-19-35(28-15-13-22(39-3)18-23(28)30(24)37)16-8-4-5-11-29(36)33-27-10-7-6-9-25(27)32/h6-7,9-10,12-15,17-19H,4-5,8,11,16,32H2,1-3H3,(H,33,36)(H,34,38).

What are the key properties of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide?

1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46833317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).