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

C25H32BrN4O5+ — CID 4074118

IUPAC6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC[NH+]2CCCCC2)c(OC)c1
InChIInChI=1S/C25H31BrN4O5/c1-34-18-8-10-21(22(16-18)35-2)30-24(32)28-20-9-7-17(26)15-19(20)25(30,33)23(31)27-11-6-14-29-12-4-3-5-13-29/h7-10,15-16,33H,3-6,11-14H2,1-2H3,(H,27,31)(H,28,32)/p+1
InChIKeyBXVGXLJPPQBQFJ-UHFFFAOYSA-O
MW548.46 g/mol
LogP2.24
Rot. Bonds8

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

6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide (PubChem CID 4074118) has the molecular formula C25H32BrN4O5+ and a molecular weight of 548.46 g/mol. Its IUPAC name is 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
PubChem CID4074118
Molecular FormulaC25H32BrN4O5+
Molecular Weight548.46 g/mol
Exact Mass547.16
IUPAC Name6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC[NH+]2CCCCC2)c(OC)c1
InChIInChI=1S/C25H31BrN4O5/c1-34-18-8-10-21(22(16-18)35-2)30-24(32)28-20-9-7-17(26)15-19(20)25(30,33)23(31)27-11-6-14-29-12-4-3-5-13-29/h7-10,15-16,33H,3-6,11-14H2,1-2H3,(H,27,31)(H,28,32)/p+1
InChIKeyBXVGXLJPPQBQFJ-UHFFFAOYSA-O
XLogP2.24
TPSA104.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 98183852
(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 99735765
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
2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
CID 4057809
(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 93156073
6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470586
(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
CID 95041927
6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470593
N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 5213688
N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 46504566
6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 5203885
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide (CID 4074118) is 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide is COc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCC[NH+]2CCCCC2)c(OC)c1.
What is the InChIKey of 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
The InChIKey is BXVGXLJPPQBQFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31BrN4O5/c1-34-18-8-10-21(22(16-18)35-2)30-24(32)28-20-9-7-17(26)15-19(20)25(30,33)23(31)27-11-6-14-29-12-4-3-5-13-29/h7-10,15-16,33H,3-6,11-14H2,1-2H3,(H,27,31)(H,28,32)/p+1.
What are the key properties of 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide?
6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide has a molecular weight of 548.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4074118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).