4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

C27H28N4O5 — CID 121069034

IUPAC4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCC(c4nnc(-c5ccc6c(c5)OCO6)o4)C3)CC2=O)cc1C
InChIInChI=1S/C27H28N4O5/c1-16-5-7-21(10-17(16)2)31-14-20(12-24(31)32)27(33)30-9-3-4-19(13-30)26-29-28-25(36-26)18-6-8-22-23(11-18)35-15-34-22/h5-8,10-11,19-20H,3-4,9,12-15H2,1-2H3
InChIKeyMLMUJUSFDQSZID-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.84
Rot. Bonds4

About 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 121069034) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID121069034
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C(=O)N3CCCC(c4nnc(-c5ccc6c(c5)OCO6)o4)C3)CC2=O)cc1C
InChIInChI=1S/C27H28N4O5/c1-16-5-7-21(10-17(16)2)31-14-20(12-24(31)32)27(33)30-9-3-4-19(13-30)26-29-28-25(36-26)18-6-8-22-23(11-18)35-15-34-22/h5-8,10-11,19-20H,3-4,9,12-15H2,1-2H3
InChIKeyMLMUJUSFDQSZID-UHFFFAOYSA-N
XLogP3.84
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 121069439
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
1-(3,4-dimethylphenyl)-4-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90540191
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121069044
2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 51696662
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-(3-bromophenyl)-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 121114551
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 121068944

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 121069034) is 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCCC(c4nnc(-c5ccc6c(c5)OCO6)o4)C3)CC2=O)cc1C.
What is the InChIKey of 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is MLMUJUSFDQSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16-5-7-21(10-17(16)2)31-14-20(12-24(31)32)27(33)30-9-3-4-19(13-30)26-29-28-25(36-26)18-6-8-22-23(11-18)35-15-34-22/h5-8,10-11,19-20H,3-4,9,12-15H2,1-2H3.
What are the key properties of 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 488.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 121069034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).