4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one

C25H29N5O3 — CID 137439534

IUPAC4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
SMILESCOc1ccc(-c2noc(C3CCN(CC4CC(=O)N(c5ccccc5)C4)CC3)n2)cc1N
InChIInChI=1S/C25H29N5O3/c1-32-22-8-7-19(14-21(22)26)24-27-25(33-28-24)18-9-11-29(12-10-18)15-17-13-23(31)30(16-17)20-5-3-2-4-6-20/h2-8,14,17-18H,9-13,15-16,26H2,1H3
InChIKeyQSXQLAREXFXWCW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.56
Rot. Bonds6

About 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one

4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one (PubChem CID 137439534) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
PubChem CID137439534
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
SMILESCOc1ccc(-c2noc(C3CCN(CC4CC(=O)N(c5ccccc5)C4)CC3)n2)cc1N
InChIInChI=1S/C25H29N5O3/c1-32-22-8-7-19(14-21(22)26)24-27-25(33-28-24)18-9-11-29(12-10-18)15-17-13-23(31)30(16-17)20-5-3-2-4-6-20/h2-8,14,17-18H,9-13,15-16,26H2,1H3
InChIKeyQSXQLAREXFXWCW-UHFFFAOYSA-N
XLogP3.56
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4R)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 40775412
3-ethyl-6-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065702
1-ethyl-3-methyl-6-[5-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 95067719
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53065412
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one (CID 137439534) is 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one is COc1ccc(-c2noc(C3CCN(CC4CC(=O)N(c5ccccc5)C4)CC3)n2)cc1N.
What is the InChIKey of 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
The InChIKey is QSXQLAREXFXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-22-8-7-19(14-21(22)26)24-27-25(33-28-24)18-9-11-29(12-10-18)15-17-13-23(31)30(16-17)20-5-3-2-4-6-20/h2-8,14,17-18H,9-13,15-16,26H2,1H3.
What are the key properties of 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one?
4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 137439534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).