5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C26H39NO2 — CID 66838129

IUPAC5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C
InChIInChI=1S/C26H39NO2/c1-17-6-5-7-20(14-17)27-16-19-15-21(28)10-12-26(19,4)23-11-13-25(3)18(2)8-9-22(25)24(23)29/h5-7,14,19,21-24,27-29H,2,8-13,15-16H2,1,3-4H3
InChIKeyRKBZFZYEOKRVTG-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.32
Rot. Bonds4

About 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 66838129) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID66838129
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C
InChIInChI=1S/C26H39NO2/c1-17-6-5-7-20(14-17)27-16-19-15-21(28)10-12-26(19,4)23-11-13-25(3)18(2)8-9-22(25)24(23)29/h5-7,14,19,21-24,27-29H,2,8-13,15-16H2,1,3-4H3
InChIKeyRKBZFZYEOKRVTG-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 66838129) is 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2C(O)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C.
What is the InChIKey of 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is RKBZFZYEOKRVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-17-6-5-7-20(14-17)27-16-19-15-21(28)10-12-26(19,4)23-11-13-25(3)18(2)8-9-22(25)24(23)29/h5-7,14,19,21-24,27-29H,2,8-13,15-16H2,1,3-4H3.
What are the key properties of 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol 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 5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 66838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).