4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

C23H30N4O2 — CID 86914943

IUPAC4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1
InChIInChI=1S/C23H30N4O2/c24-17-18-5-7-20(8-6-18)27-16-11-21(23(27)29)25-14-9-19(10-15-25)22(28)26-12-3-1-2-4-13-26/h5-8,19,21H,1-4,9-16H2
InChIKeyBHZOZGUUFHVFIG-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.78
Rot. Bonds3

About 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 86914943) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID86914943
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1
InChIInChI=1S/C23H30N4O2/c24-17-18-5-7-20(8-6-18)27-16-11-21(23(27)29)25-14-9-19(10-15-25)22(28)26-12-3-1-2-4-13-26/h5-8,19,21H,1-4,9-16H2
InChIKeyBHZOZGUUFHVFIG-UHFFFAOYSA-N
XLogP2.78
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
CID 94870898
1-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 56525061
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 56509638
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
1-[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylic acid
CID 57018188
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720984
4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 56525291

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 86914943) is 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is BHZOZGUUFHVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c24-17-18-5-7-20(8-6-18)27-16-11-21(23(27)29)25-14-9-19(10-15-25)22(28)26-12-3-1-2-4-13-26/h5-8,19,21H,1-4,9-16H2.
What are the key properties of 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 394.52 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 86914943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).