1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone

C25H29NO5 — CID 7430024

IUPAC1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15(27)22-19(26-18-9-7-6-8-10-18)14-25(3,29)24(16(2)28)23(22)17-11-12-20(30-4)21(13-17)31-5/h6-13,23-24,26,29H,14H2,1-5H3/t23-,24+,25+/m0/s1
InChIKeyUKYUDHVJWJPQCG-ISJGIBHGSA-N
MW423.51 g/mol
LogP4.10
Rot. Bonds7

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

1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 7430024) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID7430024
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15(27)22-19(26-18-9-7-6-8-10-18)14-25(3,29)24(16(2)28)23(22)17-11-12-20(30-4)21(13-17)31-5/h6-13,23-24,26,29H,14H2,1-5H3/t23-,24+,25+/m0/s1
InChIKeyUKYUDHVJWJPQCG-ISJGIBHGSA-N
XLogP4.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-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-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
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-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40845435
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
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,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 51409975
diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (CID 7430024) is 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC.
What is the InChIKey of 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is UKYUDHVJWJPQCG-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15(27)22-19(26-18-9-7-6-8-10-18)14-25(3,29)24(16(2)28)23(22)17-11-12-20(30-4)21(13-17)31-5/h6-13,23-24,26,29H,14H2,1-5H3/t23-,24+,25+/m0/s1.
What are the key properties of 1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 423.51 g/mol, XLogP of 4.10, 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-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 7430024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).