(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H31N3O5 — CID 31370542

IUPAC(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCN(CCOc4ccccc4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-31-21-8-9-22(23(17-21)32-2)28-18-19(16-24(28)29)25(30)27-12-10-26(11-13-27)14-15-33-20-6-4-3-5-7-20/h3-9,17,19H,10-16,18H2,1-2H3/t19-/m0/s1
InChIKeyDOYUDWOGVGCXKS-IBGZPJMESA-N
MW453.54 g/mol
LogP2.28
Rot. Bonds8

About (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 31370542) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID31370542
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCN(CCOc4ccccc4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-31-21-8-9-22(23(17-21)32-2)28-18-19(16-24(28)29)25(30)27-12-10-26(11-13-27)14-15-33-20-6-4-3-5-7-20/h3-9,17,19H,10-16,18H2,1-2H3/t19-/m0/s1
InChIKeyDOYUDWOGVGCXKS-IBGZPJMESA-N
XLogP2.28
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 112790414
(4R)-1-(2,4-dimethoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 39312119
(4R)-1-(2,4-dimethoxyphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351549
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 119409348
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501
1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060095
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482
1-(2,4-dimethoxyphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
CID 113188506
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
4-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 55586204
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 49070823

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 31370542) is (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2C[C@@H](C(=O)N3CCN(CCOc4ccccc4)CC3)CC2=O)c(OC)c1.
What is the InChIKey of (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is DOYUDWOGVGCXKS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O5/c1-31-21-8-9-22(23(17-21)32-2)28-18-19(16-24(28)29)25(30)27-12-10-26(11-13-27)14-15-33-20-6-4-3-5-7-20/h3-9,17,19H,10-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 453.54 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 31370542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).