(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C29H30N2O5 — CID 124769199

IUPAC(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H30N2O5/c1-3-36-22-16-10-11-19(17-22)24-25(27(33)30-20-12-6-4-7-13-20)23(32)18-29(2,35)26(24)28(34)31-21-14-8-5-9-15-21/h4-17,24-26,35H,3,18H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-,26-,29+/m1/s1
InChIKeyLPGCJXAIUCSBOW-AQWTWLKTSA-N
MW486.57 g/mol
LogP4.40
Rot. Bonds7

About (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 124769199) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
PubChem CID124769199
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H30N2O5/c1-3-36-22-16-10-11-19(17-22)24-25(27(33)30-20-12-6-4-7-13-20)23(32)18-29(2,35)26(24)28(34)31-21-14-8-5-9-15-21/h4-17,24-26,35H,3,18H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-,26-,29+/m1/s1
InChIKeyLPGCJXAIUCSBOW-AQWTWLKTSA-N
XLogP4.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.40
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-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233934
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212
2-(5-bromo-2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225227
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224983
4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225203
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233406
(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 124891226
4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225248
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 124769199) is (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is CCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1.
What is the InChIKey of (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is LPGCJXAIUCSBOW-AQWTWLKTSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-3-36-22-16-10-11-19(17-22)24-25(27(33)30-20-12-6-4-7-13-20)23(32)18-29(2,35)26(24)28(34)31-21-14-8-5-9-15-21/h4-17,24-26,35H,3,18H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-,26-,29+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 124769199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).