(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C25H30BrN3O4 — CID 92653846

IUPAC(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C25H30BrN3O4/c1-4-33-19-11-9-18(10-12-19)29-24(31)28-22-13-8-17(26)14-20(22)25(29,32)23(30)27-21-7-5-6-15(2)16(21)3/h8-16,21,32H,4-7H2,1-3H3,(H,27,30)(H,28,31)/t15-,16+,21+,25+/m1/s1
InChIKeyWJCDIESNINXMLG-WFAAEAKKSA-N
MW516.44 g/mol
LogP4.99
Rot. Bonds5

About (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 92653846) has the molecular formula C25H30BrN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID92653846
Molecular FormulaC25H30BrN3O4
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC Name(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C25H30BrN3O4/c1-4-33-19-11-9-18(10-12-19)29-24(31)28-22-13-8-17(26)14-20(22)25(29,32)23(30)27-21-7-5-6-15(2)16(21)3/h8-16,21,32H,4-7H2,1-3H3,(H,27,30)(H,28,31)/t15-,16+,21+,25+/m1/s1
InChIKeyWJCDIESNINXMLG-WFAAEAKKSA-N
XLogP4.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 99735762
6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 3301025
(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 124772818
4-hydroxy-3-(3-methoxyphenyl)-N-(2-methylcyclohexyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 4047900
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethoxyphenoxy)acetyl]amino]thiourea
CID 11946390
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
N-(2,3-dimethylcyclohexyl)-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756808
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074122
6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470586
(1R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-ethoxyphenyl)-3-oxo-1,4-dihydropyrrolo[1,2-a]pyrazine-1-carboxamide
CID 129419607
(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 11895663
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 92653846) is (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is WJCDIESNINXMLG-WFAAEAKKSA-N. The full InChI is InChI=1S/C25H30BrN3O4/c1-4-33-19-11-9-18(10-12-19)29-24(31)28-22-13-8-17(26)14-20(22)25(29,32)23(30)27-21-7-5-6-15(2)16(21)3/h8-16,21,32H,4-7H2,1-3H3,(H,27,30)(H,28,31)/t15-,16+,21+,25+/m1/s1.
What are the key properties of (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 92653846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).