4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C25H29N3O2 — CID 110088291

IUPAC4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)C2CCCC2)C(Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C25H29N3O2/c1-2-13-27-14-15-28(24(29)20-8-3-4-9-20)23(25(27)30)17-19-7-5-10-21(16-19)22-11-6-12-26-18-22/h2,5-7,10-12,16,18,20,23H,1,3-4,8-9,13-15,17H2
InChIKeyJNNFSBLHPMZEMT-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.71
Rot. Bonds6

About 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110088291) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110088291
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)C2CCCC2)C(Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C25H29N3O2/c1-2-13-27-14-15-28(24(29)20-8-3-4-9-20)23(25(27)30)17-19-7-5-10-21(16-19)22-11-6-12-26-18-22/h2,5-7,10-12,16,18,20,23H,1,3-4,8-9,13-15,17H2
InChIKeyJNNFSBLHPMZEMT-UHFFFAOYSA-N
XLogP3.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124968372
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548435
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428
1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088273
4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088314
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812039

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110088291) is 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)C2CCCC2)C(Cc2cccc(-c3cccnc3)c2)C1=O.
What is the InChIKey of 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is JNNFSBLHPMZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-13-27-14-15-28(24(29)20-8-3-4-9-20)23(25(27)30)17-19-7-5-10-21(16-19)22-11-6-12-26-18-22/h2,5-7,10-12,16,18,20,23H,1,3-4,8-9,13-15,17H2.
What are the key properties of 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 403.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).