1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H33N3O5 — CID 55917098

IUPAC1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C25H33N3O5/c29-23(9-6-18-4-2-1-3-5-18)26-10-12-27(13-11-26)25(31)19-14-24(30)28(16-19)20-7-8-21-22(15-20)33-17-32-21/h7-8,15,18-19H,1-6,9-14,16-17H2
InChIKeyVWIQPKONVNTRAE-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.80
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55917098) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID55917098
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C25H33N3O5/c29-23(9-6-18-4-2-1-3-5-18)26-10-12-27(13-11-26)25(31)19-14-24(30)28(16-19)20-7-8-21-22(15-20)33-17-32-21/h7-8,15,18-19H,1-6,9-14,16-17H2
InChIKeyVWIQPKONVNTRAE-UHFFFAOYSA-N
XLogP2.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 55917098) is 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C(CCC1CCCCC1)N1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VWIQPKONVNTRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c29-23(9-6-18-4-2-1-3-5-18)26-10-12-27(13-11-26)25(31)19-14-24(30)28(16-19)20-7-8-21-22(15-20)33-17-32-21/h7-8,15,18-19H,1-6,9-14,16-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55917098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).