6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one

C18H25NO2 — CID 129014130

IUPAC6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
SMILESCC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1
InChIInChI=1S/C18H25NO2/c1-12(2)14-5-3-13(4-6-14)10-19-11-15-7-8-16(20)9-17(15)18(19)21/h7-9,12-14,20H,3-6,10-11H2,1-2H3
InChIKeyQGUWBTMODOEFDK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.81
Rot. Bonds3

About 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one

6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one (PubChem CID 129014130) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
PubChem CID129014130
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
SMILESCC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1
InChIInChI=1S/C18H25NO2/c1-12(2)14-5-3-13(4-6-14)10-19-11-15-7-8-16(20)9-17(15)18(19)21/h7-9,12-14,20H,3-6,10-11H2,1-2H3
InChIKeyQGUWBTMODOEFDK-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol
CID 11955465
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
5-hydroxy-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 10702443
5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
CID 131955110
2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
CID 131955111
2-[4-[(1R,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butyl]isoindole-1,3-dione
CID 137642522
2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-phenyl-but-3-enyl)-benzamide
CID 10476003
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
2-Benzyl-6,7-dihydroxy-isoindolin-1-one
CID 24773965
2-[(4-Fluoro-3-methyl-phenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45268871
4-(3-hydroxyphenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylbenzamide
CID 56933896
N-[(3-hydroxyphenyl)methyl]-N-methyl-4-(3-methylphenyl)benzamide
CID 56933898

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one (CID 129014130) is 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one is CC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1.
What is the InChIKey of 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The InChIKey is QGUWBTMODOEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)14-5-3-13(4-6-14)10-19-11-15-7-8-16(20)9-17(15)18(19)21/h7-9,12-14,20H,3-6,10-11H2,1-2H3.
What are the key properties of 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 129014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).