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

C26H39NO2 — CID 66838162

IUPAC4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C26H39NO2/c1-17-6-5-7-19(14-17)27-16-21-22-9-8-18(2)25(22,3)13-11-23(21)26(4)12-10-20(28)15-24(26)29/h5-7,14,20-24,27-29H,2,8-13,15-16H2,1,3-4H3
InChIKeyHEUGGRDBTPRONN-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.32
Rot. Bonds4

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

4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 66838162) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 4-[7a-methyl-4-[(3-methylanilino)methyl]-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-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID66838162
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C26H39NO2/c1-17-6-5-7-19(14-17)27-16-21-22-9-8-18(2)25(22,3)13-11-23(21)26(4)12-10-20(28)15-24(26)29/h5-7,14,20-24,27-29H,2,8-13,15-16H2,1,3-4H3
InChIKeyHEUGGRDBTPRONN-UHFFFAOYSA-N
XLogP5.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(1S,3S,4R)-4-[(4S,7aR)-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 11466035
(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
CID 10112199
(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11662856

Frequently Asked Questions

What is the IUPAC name of 4-[7a-methyl-4-[(3-methylanilino)methyl]-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-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 66838162) is 4-[7a-methyl-4-[(3-methylanilino)methyl]-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-[(3-methylanilino)methyl]-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-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2C(CNc3cccc(C)c3)C(C3(C)CCC(O)CC3O)CCC12C.
What is the InChIKey of 4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is HEUGGRDBTPRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-17-6-5-7-19(14-17)27-16-21-22-9-8-18(2)25(22,3)13-11-23(21)26(4)12-10-20(28)15-24(26)29/h5-7,14,20-24,27-29H,2,8-13,15-16H2,1,3-4H3.
What are the key properties of 4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 397.60 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 66838162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).