2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

C20H26N2O3 — CID 110449328

IUPAC2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(C1CCC(O)CC1)C2=O
InChIInChI=1S/C20H26N2O3/c1-11(2)17-16(25-4)9-12(3)18-19(17)15(10-21)22(20(18)24)13-5-7-14(23)8-6-13/h9,11,13-15,23H,5-8H2,1-4H3
InChIKeyYAXWMJOWGBGXTH-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (PubChem CID 110449328) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
PubChem CID110449328
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(C1CCC(O)CC1)C2=O
InChIInChI=1S/C20H26N2O3/c1-11(2)17-16(25-4)9-12(3)18-19(17)15(10-21)22(20(18)24)13-5-7-14(23)8-6-13/h9,11,13-15,23H,5-8H2,1-4H3
InChIKeyYAXWMJOWGBGXTH-UHFFFAOYSA-N
XLogP3.45
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449298
6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449326
4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448568
2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449005
4-(4-chloro-2-methoxy-6-methylphenyl)-1-cyclopropyl-3-hydroxy-2H-pyrrol-5-one
CID 71049089
4-(4-methoxy-2,5-dimethylphenyl)sulfanylcyclohexan-1-ol
CID 117034473
1-(4-hydroxycyclohexyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201623
20-(4-hydroxycyclohexyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 155806071
3-[1-(aminomethyl)-6-methoxy-4-methyl-7-propan-2-yl-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
CID 110450109
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635246
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612991
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (CID 110449328) is 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is COc1cc(C)c2c(c1C(C)C)C(C#N)N(C1CCC(O)CC1)C2=O.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The InChIKey is YAXWMJOWGBGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-11(2)17-16(25-4)9-12(3)18-19(17)15(10-21)22(20(18)24)13-5-7-14(23)8-6-13/h9,11,13-15,23H,5-8H2,1-4H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile has a molecular weight of 342.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).