1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone

C26H32N2O4 — CID 40845435

IUPAC1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1
InChIInChI=1S/C26H32N2O4/c1-16(29)23-22(27-19-9-13-21(32-6)14-10-19)15-26(3,31)25(17(2)30)24(23)18-7-11-20(12-8-18)28(4)5/h7-14,24-25,27,31H,15H2,1-6H3/t24-,25+,26+/m0/s1
InChIKeyRFOIDJZODOFUNK-JIMJEQGWSA-N
MW436.55 g/mol
LogP4.16
Rot. Bonds7

About 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone

1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 40845435) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID40845435
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1
InChIInChI=1S/C26H32N2O4/c1-16(29)23-22(27-19-9-13-21(32-6)14-10-19)15-26(3,31)25(17(2)30)24(23)18-7-11-20(12-8-18)28(4)5/h7-14,24-25,27,31H,15H2,1-6H3/t24-,25+,26+/m0/s1
InChIKeyRFOIDJZODOFUNK-JIMJEQGWSA-N
XLogP4.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone 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

1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11906645
1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
CID 7110197
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
dimethyl (1S,2S,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 99719302
dimethyl (1R,2R,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870067
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone (CID 40845435) is 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone is COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1.
What is the InChIKey of 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is RFOIDJZODOFUNK-JIMJEQGWSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-16(29)23-22(27-19-9-13-21(32-6)14-10-19)15-26(3,31)25(17(2)30)24(23)18-7-11-20(12-8-18)28(4)5/h7-14,24-25,27,31H,15H2,1-6H3/t24-,25+,26+/m0/s1.
What are the key properties of 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone?
1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 436.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 40845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).