(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile

C27H26N2O — CID 122390889

IUPAC(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile
SMILESN#CC1=C(c2ccccc2)C[C@@H](c2ccccc2)C[C@H]1C[C@]1(C#N)CCCC(=O)C1
InChIInChI=1S/C27H26N2O/c28-18-26-23(16-27(19-29)13-7-12-24(30)17-27)14-22(20-8-3-1-4-9-20)15-25(26)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-17H2/t22-,23-,27+/m0/s1
InChIKeyXLWJMSDFOASKPX-VMODYCNZSA-N
MW394.52 g/mol
LogP6.20
Rot. Bonds4

About (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile

(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile (PubChem CID 122390889) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile
PubChem CID122390889
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile
SMILESN#CC1=C(c2ccccc2)C[C@@H](c2ccccc2)C[C@H]1C[C@]1(C#N)CCCC(=O)C1
InChIInChI=1S/C27H26N2O/c28-18-26-23(16-27(19-29)13-7-12-24(30)17-27)14-22(20-8-3-1-4-9-20)15-25(26)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-17H2/t22-,23-,27+/m0/s1
InChIKeyXLWJMSDFOASKPX-VMODYCNZSA-N
XLogP6.20
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile?
The IUPAC name of (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile (CID 122390889) is (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile.
What is the SMILES notation for (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile?
The canonical SMILES for (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile is N#CC1=C(c2ccccc2)C[C@@H](c2ccccc2)C[C@H]1C[C@]1(C#N)CCCC(=O)C1.
What is the InChIKey of (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile?
The InChIKey is XLWJMSDFOASKPX-VMODYCNZSA-N. The full InChI is InChI=1S/C27H26N2O/c28-18-26-23(16-27(19-29)13-7-12-24(30)17-27)14-22(20-8-3-1-4-9-20)15-25(26)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-17H2/t22-,23-,27+/m0/s1.
What are the key properties of (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile?
(4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[[(1R)-1-cyano-3-oxocyclohexyl]methyl]-2,4-diphenylcyclohexene-1-carbonitrile is sourced from PubChem (CID 122390889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).