2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one

C21H22N2O3 — CID 134790875

IUPAC2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one
SMILESCOc1ccc(C(=O)N2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H22N2O3/c1-26-18-8-6-15(7-9-18)20(24)22-12-10-17(11-13-22)23-14-16-4-2-3-5-19(16)21(23)25/h2-9,17H,10-14H2,1H3
InChIKeyLYHAJJVPBKZVDI-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.96
Rot. Bonds3

About 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one

2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 134790875) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one
PubChem CID134790875
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one
SMILESCOc1ccc(C(=O)N2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H22N2O3/c1-26-18-8-6-15(7-9-18)20(24)22-12-10-17(11-13-22)23-14-16-4-2-3-5-19(16)21(23)25/h2-9,17H,10-14H2,1H3
InChIKeyLYHAJJVPBKZVDI-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazolidin-2-one
CID 134790027
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
2-[1-[1-(3-chlorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134797149
2-[1-(2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
CID 110085561
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
4-chloro-2-[1-(4-methoxybenzoyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 113082863
2-[1-(1-acetylpyrrolidine-2-carbonyl)piperidin-4-yl]-3H-isoindol-1-one
CID 134799458
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
2-amino-3-(1-benzoylpiperidin-4-yl)-5,5-bis(4-methoxyphenyl)imidazol-4-one
CID 86273116
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551232

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one (CID 134790875) is 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one is COc1ccc(C(=O)N2CCC(N3Cc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is LYHAJJVPBKZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-18-8-6-15(7-9-18)20(24)22-12-10-17(11-13-22)23-14-16-4-2-3-5-19(16)21(23)25/h2-9,17H,10-14H2,1H3.
What are the key properties of 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one?
2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134790875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).