4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile

C24H26N2O2 — CID 118468190

IUPAC4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
SMILESCc1c(Cc2ccc(C#N)cc2)cc2c(c1C)CN([C@H]1CCCC[C@@H]1O)C2=O
InChIInChI=1S/C24H26N2O2/c1-15-16(2)21-14-26(22-5-3-4-6-23(22)27)24(28)20(21)12-19(15)11-17-7-9-18(13-25)10-8-17/h7-10,12,22-23,27H,3-6,11,14H2,1-2H3/t22-,23-/m0/s1
InChIKeyBGXYATBGGHDOOD-GOTSBHOMSA-N
MW374.48 g/mol
LogP4.03
Rot. Bonds3

About 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile

4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile (PubChem CID 118468190) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
PubChem CID118468190
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
SMILESCc1c(Cc2ccc(C#N)cc2)cc2c(c1C)CN([C@H]1CCCC[C@@H]1O)C2=O
InChIInChI=1S/C24H26N2O2/c1-15-16(2)21-14-26(22-5-3-4-6-23(22)27)24(28)20(21)12-19(15)11-17-7-9-18(13-25)10-8-17/h7-10,12,22-23,27H,3-6,11,14H2,1-2H3/t22-,23-/m0/s1
InChIKeyBGXYATBGGHDOOD-GOTSBHOMSA-N
XLogP4.03
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile (CID 118468190) is 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile is Cc1c(Cc2ccc(C#N)cc2)cc2c(c1C)CN([C@H]1CCCC[C@@H]1O)C2=O.
What is the InChIKey of 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile?
The InChIKey is BGXYATBGGHDOOD-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-15-16(2)21-14-26(22-5-3-4-6-23(22)27)24(28)20(21)12-19(15)11-17-7-9-18(13-25)10-8-17/h7-10,12,22-23,27H,3-6,11,14H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile?
4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile has a molecular weight of 374.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 118468190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).