(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C21H25N4O2+ — CID 9254747

IUPAC(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCN(c4cc[nH+]cc4)CC3)CC2=O)cc1
InChIInChI=1S/C21H24N4O2/c1-16-2-4-19(5-3-16)25-15-17(14-20(25)26)21(27)24-12-10-23(11-13-24)18-6-8-22-9-7-18/h2-9,17H,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyHQBPNMMMTPAQDB-KRWDZBQOSA-O
MW365.46 g/mol
LogP1.51
Rot. Bonds3

About (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one

(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 9254747) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID9254747
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCN(c4cc[nH+]cc4)CC3)CC2=O)cc1
InChIInChI=1S/C21H24N4O2/c1-16-2-4-19(5-3-16)25-15-17(14-20(25)26)21(27)24-12-10-23(11-13-24)18-6-8-22-9-7-18/h2-9,17H,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyHQBPNMMMTPAQDB-KRWDZBQOSA-O
XLogP1.51
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 41168133
(4R)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8933726
(4S)-1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9242636
1-(4-methylphenyl)-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122334353
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
4-(4-methylpiperidine-1-carbonyl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidin-2-one
CID 113189924
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-[4-(methylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119563164
4-(4-phenylpiperazine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 113186685
1-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896042
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 9254747) is (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4cc[nH+]cc4)CC3)CC2=O)cc1.
What is the InChIKey of (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is HQBPNMMMTPAQDB-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-16-2-4-19(5-3-16)25-15-17(14-20(25)26)21(27)24-12-10-23(11-13-24)18-6-8-22-9-7-18/h2-9,17H,10-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
(4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 365.46 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-methylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 9254747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).