(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide

C28H29N3O4 — CID 51679928

IUPAC(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccccn1
InChIInChI=1S/C28H29N3O4/c1-17-10-4-6-12-19(17)30-26(33)24-22(32)16-28(3,35)25(23(24)21-14-8-9-15-29-21)27(34)31-20-13-7-5-11-18(20)2/h4-15,23-25,35H,16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+,25+,28-/m0/s1
InChIKeyZSSZAWJSSFUYDM-FQJHJXCSSA-N
MW471.56 g/mol
LogP4.02
Rot. Bonds5

About (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide

(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide (PubChem CID 51679928) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
PubChem CID51679928
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccccn1
InChIInChI=1S/C28H29N3O4/c1-17-10-4-6-12-19(17)30-26(33)24-22(32)16-28(3,35)25(23(24)21-14-8-9-15-29-21)27(34)31-20-13-7-5-11-18(20)2/h4-15,23-25,35H,16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+,25+,28-/m0/s1
InChIKeyZSSZAWJSSFUYDM-FQJHJXCSSA-N
XLogP4.02
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19225035
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19224800
(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 28925198
2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225064
(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 40737780
(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide
CID 51699696
4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225050
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19225112
2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225123
2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233345
4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225083
2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
CID 19224936

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide (CID 51679928) is (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccccn1.
What is the InChIKey of (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide?
The InChIKey is ZSSZAWJSSFUYDM-FQJHJXCSSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-10-4-6-12-19(17)30-26(33)24-22(32)16-28(3,35)25(23(24)21-14-8-9-15-29-21)27(34)31-20-13-7-5-11-18(20)2/h4-15,23-25,35H,16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+,25+,28-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide?
(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 51679928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).