(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide

C29H33N5O5 — CID 95041927

IUPAC(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCN2CCN(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H33N5O5/c1-38-22-12-13-25(26(20-22)39-2)34-28(36)31-24-11-7-6-10-23(24)29(34,37)27(35)30-14-15-32-16-18-33(19-17-32)21-8-4-3-5-9-21/h3-13,20,37H,14-19H2,1-2H3,(H,30,35)(H,31,36)/t29-/m0/s1
InChIKeyASPRKQNOXWIZGQ-LJAQVGFWSA-N
MW531.61 g/mol
LogP2.84
Rot. Bonds8

About (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide

(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide (PubChem CID 95041927) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
PubChem CID95041927
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCN2CCN(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H33N5O5/c1-38-22-12-13-25(26(20-22)39-2)34-28(36)31-24-11-7-6-10-23(24)29(34,37)27(35)30-14-15-32-16-18-33(19-17-32)21-8-4-3-5-9-21/h3-13,20,37H,14-19H2,1-2H3,(H,30,35)(H,31,36)/t29-/m0/s1
InChIKeyASPRKQNOXWIZGQ-LJAQVGFWSA-N
XLogP2.84
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 93156073
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839
(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-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074118
2,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266860
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350
2-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 747202
N'-[(2,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 167925450
3-(4-ethylphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 3549664
2-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 78869416
2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
CID 4057809

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide?
The IUPAC name of (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide (CID 95041927) is (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide.
What is the SMILES notation for (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide?
The canonical SMILES for (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide is COc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCN2CCN(c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide?
The InChIKey is ASPRKQNOXWIZGQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-38-22-12-13-25(26(20-22)39-2)34-28(36)31-24-11-7-6-10-23(24)29(34,37)27(35)30-14-15-32-16-18-33(19-17-32)21-8-4-3-5-9-21/h3-13,20,37H,14-19H2,1-2H3,(H,30,35)(H,31,36)/t29-/m0/s1.
What are the key properties of (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide?
(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 95041927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).