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

C31H36BrN5O3 — CID 46504566

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 46504566) has the molecular formula C31H36BrN5O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
• PubChem CID: 46504566
• Molecular Formula: C31H36BrN5O3
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
• SMILES: Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1C
• InChI: InChI=1S/C31H36BrN5O3/c1-22-9-11-26(19-23(22)2)37-30(39)34-28-12-10-25(32)20-27(28)31(37,40)29(38)33-13-6-14-35-15-17-36(18-16-35)21-24-7-4-3-5-8-24/h3-5,7-12,19-20,40H,6,13-18,21H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: NFKOYNWAIWHZQI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 46504566) is N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

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

The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1C.

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

The InChIKey is NFKOYNWAIWHZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN5O3/c1-22-9-11-26(19-23(22)2)37-30(39)34-28-12-10-25(32)20-27(28)31(37,40)29(38)33-13-6-14-35-15-17-36(18-16-35)21-24-7-4-3-5-8-24/h3-5,7-12,19-20,40H,6,13-18,21H2,1-2H3,(H,33,38)(H,34,39).

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 606.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 46504566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).