(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol

C25H27NO — CID 5358762

IUPAC(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC/C(=C\c2ccccc2)C1(O)Cc1cc2ccccc2cn1
InChIInChI=1S/C25H27NO/c1-24(2)14-8-13-22(15-19-9-4-3-5-10-19)25(24,27)17-23-16-20-11-6-7-12-21(20)18-26-23/h3-7,9-12,15-16,18,27H,8,13-14,17H2,1-2H3/b22-15+
InChIKeyWDPMIBIQXCBYNW-PXLXIMEGSA-N
MW357.50 g/mol
LogP5.80
Rot. Bonds3

About (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol

(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol (PubChem CID 5358762) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol
PubChem CID5358762
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC/C(=C\c2ccccc2)C1(O)Cc1cc2ccccc2cn1
InChIInChI=1S/C25H27NO/c1-24(2)14-8-13-22(15-19-9-4-3-5-10-19)25(24,27)17-23-16-20-11-6-7-12-21(20)18-26-23/h3-7,9-12,15-16,18,27H,8,13-14,17H2,1-2H3/b22-15+
InChIKeyWDPMIBIQXCBYNW-PXLXIMEGSA-N
XLogP5.80
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol?
The IUPAC name of (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol (CID 5358762) is (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol.
What is the SMILES notation for (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol?
The canonical SMILES for (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol is CC1(C)CCC/C(=C\c2ccccc2)C1(O)Cc1cc2ccccc2cn1.
What is the InChIKey of (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol?
The InChIKey is WDPMIBIQXCBYNW-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H27NO/c1-24(2)14-8-13-22(15-19-9-4-3-5-10-19)25(24,27)17-23-16-20-11-6-7-12-21(20)18-26-23/h3-7,9-12,15-16,18,27H,8,13-14,17H2,1-2H3/b22-15+.
What are the key properties of (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol?
(6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol has a molecular weight of 357.50 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-1-(isoquinolin-3-ylmethyl)-2,2-dimethylcyclohexan-1-ol is sourced from PubChem (CID 5358762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).