6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile

C22H17ClN4 — CID 133428278

IUPAC6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCCC2C(C#N)c2ccccc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H17ClN4/c23-17-8-9-20-18(12-17)16(13-24)11-22(26-20)27-10-4-7-21(27)19(14-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,21H,4,7,10H2
InChIKeyZXMBJRRBRNBAFU-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.04
Rot. Bonds3

About 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile

6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile (PubChem CID 133428278) has the molecular formula C22H17ClN4 and a molecular weight of 372.86 g/mol. Its IUPAC name is 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile
PubChem CID133428278
Molecular FormulaC22H17ClN4
Molecular Weight372.86 g/mol
Exact Mass372.11
IUPAC Name6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCCC2C(C#N)c2ccccc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H17ClN4/c23-17-8-9-20-18(12-17)16(13-24)11-22(26-20)27-10-4-7-21(27)19(14-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,21H,4,7,10H2
InChIKeyZXMBJRRBRNBAFU-UHFFFAOYSA-N
XLogP5.04
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile (CID 133428278) is 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile is N#Cc1cc(N2CCCC2C(C#N)c2ccccc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile?
The InChIKey is ZXMBJRRBRNBAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4/c23-17-8-9-20-18(12-17)16(13-24)11-22(26-20)27-10-4-7-21(27)19(14-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,21H,4,7,10H2.
What are the key properties of 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile?
6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile has a molecular weight of 372.86 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]quinoline-4-carbonitrile is sourced from PubChem (CID 133428278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).