4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C18H23N3O5 — CID 113188456

IUPAC4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(OC)c(N2CC(C(=O)N3CCN(C=O)CC3)CC2=O)c1
InChIInChI=1S/C18H23N3O5/c1-25-14-3-4-16(26-2)15(10-14)21-11-13(9-17(21)23)18(24)20-7-5-19(12-22)6-8-20/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyBROPKUJCJSEEBD-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.36
Rot. Bonds5

About 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 113188456) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID113188456
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(OC)c(N2CC(C(=O)N3CCN(C=O)CC3)CC2=O)c1
InChIInChI=1S/C18H23N3O5/c1-25-14-3-4-16(26-2)15(10-14)21-11-13(9-17(21)23)18(24)20-7-5-19(12-22)6-8-20/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyBROPKUJCJSEEBD-UHFFFAOYSA-N
XLogP0.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 9396068
1-(2,5-dimethoxyphenyl)-4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55851376
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
(4S)-1-(2,5-dimethoxyphenyl)-4-[(2S)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 94020901
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 9395508
(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-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 39312119
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
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 113188456) is 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is COc1ccc(OC)c(N2CC(C(=O)N3CCN(C=O)CC3)CC2=O)c1.
What is the InChIKey of 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is BROPKUJCJSEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-25-14-3-4-16(26-2)15(10-14)21-11-13(9-17(21)23)18(24)20-7-5-19(12-22)6-8-20/h3-4,10,12-13H,5-9,11H2,1-2H3.
What are the key properties of 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 361.40 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113188456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).