2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one

C19H18N2O2 — CID 168875078

IUPAC2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3cc(-c4ccccc4)ccc3C2=O)CN1
InChIInChI=1S/C19H18N2O2/c22-18-9-7-16(11-20-18)21-12-15-10-14(6-8-17(15)19(21)23)13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11-12H2,(H,20,22)
InChIKeyLPTHAFQTSATISE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.59
Rot. Bonds2

About 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one

2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one (PubChem CID 168875078) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one
PubChem CID168875078
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3cc(-c4ccccc4)ccc3C2=O)CN1
InChIInChI=1S/C19H18N2O2/c22-18-9-7-16(11-20-18)21-12-15-10-14(6-8-17(15)19(21)23)13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11-12H2,(H,20,22)
InChIKeyLPTHAFQTSATISE-UHFFFAOYSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 139448254
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
2-piperidin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
CID 170163278
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
CID 25222326
5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
CID 175840473
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
3-[6-(1-cyclobutyl-4,5-diphenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240802
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one (CID 168875078) is 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one is O=C1CCC(N2Cc3cc(-c4ccccc4)ccc3C2=O)CN1.
What is the InChIKey of 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one?
The InChIKey is LPTHAFQTSATISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-9-7-16(11-20-18)21-12-15-10-14(6-8-17(15)19(21)23)13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11-12H2,(H,20,22).
What are the key properties of 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one?
2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one has a molecular weight of 306.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopiperidin-3-yl)-5-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 168875078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).