4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H28N4O4 — CID 55715811

IUPAC4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccc(N2CC(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H28N4O4/c1-32-21-8-9-22(23(15-21)33-2)29-17-19(14-24(29)30)25(31)28-11-3-10-27(12-13-28)20-6-4-18(16-26)5-7-20/h4-9,15,19H,3,10-14,17H2,1-2H3
InChIKeyJZEMBVYTROXYAY-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.67
Rot. Bonds5

About 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715811) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715811
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccc(N2CC(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H28N4O4/c1-32-21-8-9-22(23(15-21)33-2)29-17-19(14-24(29)30)25(31)28-11-3-10-27(12-13-28)20-6-4-18(16-26)5-7-20/h4-9,15,19H,3,10-14,17H2,1-2H3
InChIKeyJZEMBVYTROXYAY-UHFFFAOYSA-N
XLogP2.67
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
(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
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514
4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 136554136
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 119409348
(4S)-1-(2,4-dimethoxyphenyl)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 31370542
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
1-(2,4-dimethoxyphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
CID 113188506
4-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 55586204

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715811) is 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is COc1ccc(N2CC(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is JZEMBVYTROXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-32-21-8-9-22(23(15-21)33-2)29-17-19(14-24(29)30)25(31)28-11-3-10-27(12-13-28)20-6-4-18(16-26)5-7-20/h4-9,15,19H,3,10-14,17H2,1-2H3.
What are the key properties of 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 448.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).