1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one

C21H24ClN4O2+ — CID 9226697

IUPAC1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H23ClN4O2/c22-18-4-3-17(14-19(18)26-9-1-2-20(26)27)21(28)25-12-10-24(11-13-25)15-16-5-7-23-8-6-16/h3-8,14H,1-2,9-13,15H2/p+1
InChIKeyPRNBVYVFHCYYQV-UHFFFAOYSA-O
MW399.90 g/mol
LogP1.40
Rot. Bonds4

About 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one

1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 9226697) has the molecular formula C21H24ClN4O2+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID9226697
Molecular FormulaC21H24ClN4O2+
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H23ClN4O2/c22-18-4-3-17(14-19(18)26-9-1-2-20(26)27)21(28)25-12-10-24(11-13-25)15-16-5-7-23-8-6-16/h3-8,14H,1-2,9-13,15H2/p+1
InChIKeyPRNBVYVFHCYYQV-UHFFFAOYSA-O
XLogP1.40
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]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

[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
1-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 17474999
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
1-[2-chloro-5-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 38454037
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226669
1-[2-chloro-5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 41307910
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one (CID 9226697) is 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is PRNBVYVFHCYYQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O2/c22-18-4-3-17(14-19(18)26-9-1-2-20(26)27)21(28)25-12-10-24(11-13-25)15-16-5-7-23-8-6-16/h3-8,14H,1-2,9-13,15H2/p+1.
What are the key properties of 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 399.90 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 9226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).