5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C32H39N3O2 — CID 167258222

IUPAC5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CCCCC6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H39N3O2/c1-22-7-14-30(31(36)33-22)35-21-28-19-27(12-13-29(28)32(35)37)26-15-17-34(18-16-26)20-23-8-10-25(11-9-23)24-5-3-2-4-6-24/h8-13,19,24,26,30H,1-7,14-18,20-21H2,(H,33,36)
InChIKeyFLPGXANQXVLZGY-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.86
Rot. Bonds5

About 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167258222) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID167258222
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CCCCC6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H39N3O2/c1-22-7-14-30(31(36)33-22)35-21-28-19-27(12-13-29(28)32(35)37)26-15-17-34(18-16-26)20-23-8-10-25(11-9-23)24-5-3-2-4-6-24/h8-13,19,24,26,30H,1-7,14-18,20-21H2,(H,33,36)
InChIKeyFLPGXANQXVLZGY-UHFFFAOYSA-N
XLogP5.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167257458
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
CID 138577794
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[6-[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577783
3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155007511
5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165091066
3-[6-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142562559
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-(3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;5,6,7,8-tetrahydronaphthalene-2-carbaldehyde;hydrochloride
CID 158941402
3-[3-oxo-6-[1-[(1-oxo-2-pyrimidin-2-yl-4,5-dihydro-3H-2-benzazepin-8-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167294392
3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163260329

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167258222) is 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CCCCC6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is FLPGXANQXVLZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-22-7-14-30(31(36)33-22)35-21-28-19-27(12-13-29(28)32(35)37)26-15-17-34(18-16-26)20-23-8-10-25(11-9-23)24-5-3-2-4-6-24/h8-13,19,24,26,30H,1-7,14-18,20-21H2,(H,33,36).
What are the key properties of 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 497.68 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167258222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).