4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C27H41NO2 — CID 66838140

IUPAC4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CCNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C27H41NO2/c1-18-6-5-7-20(16-18)28-15-12-22-23-9-8-19(2)26(23,3)14-11-24(22)27(4)13-10-21(29)17-25(27)30/h5-7,16,21-25,28-30H,2,8-15,17H2,1,3-4H3
InChIKeyVQUFPROCSOXSHT-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.71
Rot. Bonds5

About 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 66838140) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID66838140
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CCNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C27H41NO2/c1-18-6-5-7-20(16-18)28-15-12-22-23-9-8-19(2)26(23,3)14-11-24(22)27(4)13-10-21(29)17-25(27)30/h5-7,16,21-25,28-30H,2,8-15,17H2,1,3-4H3
InChIKeyVQUFPROCSOXSHT-UHFFFAOYSA-N
XLogP5.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol with MolForge

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Related Compounds

(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163777270
(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71720763
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
5,5,6-Trimethyl-3-[phenyl(phenylamino)methyl]bicyclo[2.2.1]heptan-2-ol
CID 602838
(5Z,7E)-(1S,3R,11S)-11-(4-dimethylaminophenyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
CID 9547642
Pregn-5-en-3-ol, 20-methyl-21-(2-naphthalenylamino)-, (3beta,20S)-
CID 191855
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 66838123
5-[4-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838201
5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 89077151
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 90838014
(1R,2R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 129431457
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162397062

Frequently Asked Questions

What is the IUPAC name of 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 66838140) is 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2C(CCNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C.
What is the InChIKey of 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is VQUFPROCSOXSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-18-6-5-7-20(16-18)28-15-12-22-23-9-8-19(2)26(23,3)14-11-24(22)27(4)13-10-21(29)17-25(27)30/h5-7,16,21-25,28-30H,2,8-15,17H2,1,3-4H3.
What are the key properties of 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 411.63 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 66838140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).