6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide

C26H34BrN4O3+ — CID 5203878

About 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 5203878) has the molecular formula C26H34BrN4O3+ and a molecular weight of 530.49 g/mol. Its IUPAC name is 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide
• PubChem CID: 5203878
• Molecular Formula: C26H34BrN4O3+
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.18
• IUPAC Name: 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide
• SMILES: Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC[NH+]2CCCC(C)C2)cc1C
• InChI: InChI=1S/C26H33BrN4O3/c1-17-6-4-12-30(16-17)13-5-11-28-24(32)26(34)22-15-20(27)8-10-23(22)29-25(33)31(26)21-9-7-18(2)19(3)14-21/h7-10,14-15,17,34H,4-6,11-13,16H2,1-3H3,(H,28,32)(H,29,33)/p+1
• InChIKey: CQVFIZJAOGPEQN-UHFFFAOYSA-O
• XLogP: 3.08
• TPSA: 86.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The IUPAC name of 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide (CID 5203878) is 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide.

What is the SMILES notation for 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The canonical SMILES for 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide is Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC[NH+]2CCCC(C)C2)cc1C.

What is the InChIKey of 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide?

The InChIKey is CQVFIZJAOGPEQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33BrN4O3/c1-17-6-4-12-30(16-17)13-5-11-28-24(32)26(34)22-15-20(27)8-10-23(22)29-25(33)31(26)21-9-7-18(2)19(3)14-21/h7-10,14-15,17,34H,4-6,11-13,16H2,1-3H3,(H,28,32)(H,29,33)/p+1.

What are the key properties of 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide?

6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 5203878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).