1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H26N4O6 — CID 55742975

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CC2=O)cc1OC
InChIInChI=1S/C23H26N4O6/c1-32-20-7-6-18(14-21(20)33-2)26-15-16(12-22(26)28)23(29)25-10-8-24(9-11-25)17-4-3-5-19(13-17)27(30)31/h3-7,13-14,16H,8-12,15H2,1-2H3
InChIKeyOFGLIBUPBNJDJZ-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.31
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55742975) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID55742975
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CC2=O)cc1OC
InChIInChI=1S/C23H26N4O6/c1-32-20-7-6-18(14-21(20)33-2)26-15-16(12-22(26)28)23(29)25-10-8-24(9-11-25)17-4-3-5-19(13-17)27(30)31/h3-7,13-14,16H,8-12,15H2,1-2H3
InChIKeyOFGLIBUPBNJDJZ-UHFFFAOYSA-N
XLogP2.31
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120613
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24680226
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56572578
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106579
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 55742975) is 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is OFGLIBUPBNJDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-32-20-7-6-18(14-21(20)33-2)26-15-16(12-22(26)28)23(29)25-10-8-24(9-11-25)17-4-3-5-19(13-17)27(30)31/h3-7,13-14,16H,8-12,15H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 454.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55742975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).