(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide

C17H21N3O6 — CID 93234677

IUPAC(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-17(24)8-11(21)13(15(22)18-2)12(14(17)16(23)19-3)9-5-4-6-10(7-9)20(25)26/h4-7,12-14,24H,8H2,1-3H3,(H,18,22)(H,19,23)/t12-,13+,14+,17-/m0/s1
InChIKeyFLDMLTBKDNCSFC-CFAJVAMVSA-N
MW363.37 g/mol
LogP0.13
Rot. Bonds4

About (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide

(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 93234677) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID93234677
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-17(24)8-11(21)13(15(22)18-2)12(14(17)16(23)19-3)9-5-4-6-10(7-9)20(25)26/h4-7,12-14,24H,8H2,1-3H3,(H,18,22)(H,19,23)/t12-,13+,14+,17-/m0/s1
InChIKeyFLDMLTBKDNCSFC-CFAJVAMVSA-N
XLogP0.13
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 51667001
(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 100893587
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19224942
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 7102322
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 93234677) is (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide is CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is FLDMLTBKDNCSFC-CFAJVAMVSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-17(24)8-11(21)13(15(22)18-2)12(14(17)16(23)19-3)9-5-4-6-10(7-9)20(25)26/h4-7,12-14,24H,8H2,1-3H3,(H,18,22)(H,19,23)/t12-,13+,14+,17-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide?
(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 363.37 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 93234677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).