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

C22H31NO3 — CID 118186525

IUPAC2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cc(O)ccc2CN1CC1CCC(C(O)C2CCCCC2)CC1
InChIInChI=1S/C22H31NO3/c24-19-11-10-18-14-23(22(26)20(18)12-19)13-15-6-8-17(9-7-15)21(25)16-4-2-1-3-5-16/h10-12,15-17,21,24-25H,1-9,13-14H2
InChIKeyHRPLLSZRLXIDON-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.10
Rot. Bonds4

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

2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one (PubChem CID 118186525) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
PubChem CID118186525
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cc(O)ccc2CN1CC1CCC(C(O)C2CCCCC2)CC1
InChIInChI=1S/C22H31NO3/c24-19-11-10-18-14-23(22(26)20(18)12-19)13-15-6-8-17(9-7-15)21(25)16-4-2-1-3-5-16/h10-12,15-17,21,24-25H,1-9,13-14H2
InChIKeyHRPLLSZRLXIDON-UHFFFAOYSA-N
XLogP4.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one with MolForge

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Related Compounds

6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 129014130
6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
CID 118186668
2-(cyclopropylmethyl)-6-ethenyl-3H-isoindol-1-one
CID 172876193
2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186551
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
2-(cyclopropylmethyl)-5-methyl-3H-isoindol-1-one;ethene
CID 144549653
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349008
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078276

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one (CID 118186525) is 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one is O=C1c2cc(O)ccc2CN1CC1CCC(C(O)C2CCCCC2)CC1.
What is the InChIKey of 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
The InChIKey is HRPLLSZRLXIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c24-19-11-10-18-14-23(22(26)20(18)12-19)13-15-6-8-17(9-7-15)21(25)16-4-2-1-3-5-16/h10-12,15-17,21,24-25H,1-9,13-14H2.
What are the key properties of 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one?
2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one has a molecular weight of 357.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118186525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).