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

C23H25Cl2N3O3 — CID 124772818

IUPAC(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC1CCC[C@H](NC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)[C@H]1C
InChIInChI=1S/C23H25Cl2N3O3/c1-13-6-5-9-19(14(13)2)26-21(29)23(31)16-7-3-4-8-20(16)27-22(30)28(23)15-10-11-17(24)18(25)12-15/h3-4,7-8,10-14,19,31H,5-6,9H2,1-2H3,(H,26,29)(H,27,30)/t13?,14-,19-,23+/m0/s1
InChIKeyHZIMLPBPKUYGTR-PHRVCGIKSA-N
MW462.38 g/mol
LogP5.13
Rot. Bonds3

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

(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 124772818) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID124772818
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC1CCC[C@H](NC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)[C@H]1C
InChIInChI=1S/C23H25Cl2N3O3/c1-13-6-5-9-19(14(13)2)26-21(29)23(31)16-7-3-4-8-20(16)27-22(30)28(23)15-10-11-17(24)18(25)12-15/h3-4,7-8,10-14,19,31H,5-6,9H2,1-2H3,(H,26,29)(H,27,30)/t13?,14-,19-,23+/m0/s1
InChIKeyHZIMLPBPKUYGTR-PHRVCGIKSA-N
XLogP5.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 124772818) is (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CC1CCC[C@H](NC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)[C@H]1C.
What is the InChIKey of (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is HZIMLPBPKUYGTR-PHRVCGIKSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-13-6-5-9-19(14(13)2)26-21(29)23(31)16-7-3-4-8-20(16)27-22(30)28(23)15-10-11-17(24)18(25)12-15/h3-4,7-8,10-14,19,31H,5-6,9H2,1-2H3,(H,26,29)(H,27,30)/t13?,14-,19-,23+/m0/s1.
What are the key properties of (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
(4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3,4-dichlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 124772818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).