(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one

C18H26N3O4+ — CID 9396068

IUPAC(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c(N2C[C@@H](C(=O)N3CC[NH+](C)CC3)CC2=O)c1
InChIInChI=1S/C18H25N3O4/c1-19-6-8-20(9-7-19)18(23)13-10-17(22)21(12-13)15-11-14(24-2)4-5-16(15)25-3/h4-5,11,13H,6-10,12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyQGLFUKADWOEVQR-ZDUSSCGKSA-O
MW348.42 g/mol
LogP-0.59
Rot. Bonds4

About (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one

(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one (PubChem CID 9396068) has the molecular formula C18H26N3O4+ and a molecular weight of 348.42 g/mol. Its IUPAC name is (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
PubChem CID9396068
Molecular FormulaC18H26N3O4+
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Name(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c(N2C[C@@H](C(=O)N3CC[NH+](C)CC3)CC2=O)c1
InChIInChI=1S/C18H25N3O4/c1-19-6-8-20(9-7-19)18(23)13-10-17(22)21(12-13)15-11-14(24-2)4-5-16(15)25-3/h4-5,11,13H,6-10,12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyQGLFUKADWOEVQR-ZDUSSCGKSA-O
XLogP-0.59
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113188456
methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9396744
1-(2,5-dimethoxyphenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55576207
1-(2,5-dimethoxyphenyl)-4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55851376
(4S)-1-(2,5-dimethoxyphenyl)-4-[(2S)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 94020901
4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
(3R)-1-(2,5-dimethoxyphenyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 9396041
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
2-[4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642105
(4R)-1-(2,4-dimethoxyphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351549
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 9395508
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one (CID 9396068) is (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one is COc1ccc(OC)c(N2C[C@@H](C(=O)N3CC[NH+](C)CC3)CC2=O)c1.
What is the InChIKey of (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The InChIKey is QGLFUKADWOEVQR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H25N3O4/c1-19-6-8-20(9-7-19)18(23)13-10-17(22)21(12-13)15-11-14(24-2)4-5-16(15)25-3/h4-5,11,13H,6-10,12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one has a molecular weight of 348.42 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 9396068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).