6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C21H24ClN5O — CID 133316678

IUPAC6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H24ClN5O/c22-17-4-5-19-18(12-17)21(16(13-23)14-24-19)27-9-3-6-25(10-11-27)15-20(28)26-7-1-2-8-26/h4-5,12,14H,1-3,6-11,15H2
InChIKeyZSGFDQJLBLKGLI-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.89
Rot. Bonds3

About 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 133316678) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID133316678
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H24ClN5O/c22-17-4-5-19-18(12-17)21(16(13-23)14-24-19)27-9-3-6-25(10-11-27)15-20(28)26-7-1-2-8-26/h4-5,12,14H,1-3,6-11,15H2
InChIKeyZSGFDQJLBLKGLI-UHFFFAOYSA-N
XLogP2.89
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-chloro-4-[4-(2-phenylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133328448
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112820040
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 133335172
1-(6-chloro-3-cyanoquinolin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 133329172
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
6-methyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002630
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
CID 133323060

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 133316678) is 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2ccc(Cl)cc2c1N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is ZSGFDQJLBLKGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c22-17-4-5-19-18(12-17)21(16(13-23)14-24-19)27-9-3-6-25(10-11-27)15-20(28)26-7-1-2-8-26/h4-5,12,14H,1-3,6-11,15H2.
What are the key properties of 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133316678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).