6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide

C23H27BrClN4O3+ — CID 4074122

IUPAC6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCC[NH+]2CCCCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H26BrClN4O3/c24-16-5-10-20-19(15-16)23(32,21(30)26-11-4-14-28-12-2-1-3-13-28)29(22(31)27-20)18-8-6-17(25)7-9-18/h5-10,15,32H,1-4,11-14H2,(H,26,30)(H,27,31)/p+1
InChIKeyXAXBIPXJRXSPJF-UHFFFAOYSA-O
MW522.85 g/mol
LogP2.87
Rot. Bonds6

About 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide

6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide (PubChem CID 4074122) has the molecular formula C23H27BrClN4O3+ and a molecular weight of 522.85 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
PubChem CID4074122
Molecular FormulaC23H27BrClN4O3+
Molecular Weight522.85 g/mol
Exact Mass521.09
IUPAC Name6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
SMILESO=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCC[NH+]2CCCCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H26BrClN4O3/c24-16-5-10-20-19(15-16)23(32,21(30)26-11-4-14-28-12-2-1-3-13-28)29(22(31)27-20)18-8-6-17(25)7-9-18/h5-10,15,32H,1-4,11-14H2,(H,26,30)(H,27,31)/p+1
InChIKeyXAXBIPXJRXSPJF-UHFFFAOYSA-O
XLogP2.87
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.85
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3238244
3-(3,4-dichlorophenyl)-4-hydroxy-N-isopropyl-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3245610
6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4057812
6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4068605
3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 5084603
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-propyl-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3470584
6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3470588
6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4079200
N-cyclopropyl-3-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3245305
6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3470590
3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4246372
N-{3-[butyl(methyl)amino]propyl}-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4531843

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide (CID 4074122) is 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide is O=C1Nc2ccc(Br)cc2C(O)(C(=O)NCCC[NH+]2CCCCC2)N1c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The InChIKey is XAXBIPXJRXSPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26BrClN4O3/c24-16-5-10-20-19(15-16)23(32,21(30)26-11-4-14-28-12-2-1-3-13-28)29(22(31)27-20)18-8-6-17(25)7-9-18/h5-10,15,32H,1-4,11-14H2,(H,26,30)(H,27,31)/p+1.
What are the key properties of 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide has a molecular weight of 522.85 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4074122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).