6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile

C20H16ClN3 — CID 86682947

IUPAC6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile
SMILESN#Cc1c(N2CCCC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C20H16ClN3/c21-15-8-9-18-16(12-15)19(14-6-2-1-3-7-14)17(13-22)20(23-18)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11H2
InChIKeyRWSBDPIDCIHRGI-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.03
Rot. Bonds2

About 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile

6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile (PubChem CID 86682947) has the molecular formula C20H16ClN3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile
PubChem CID86682947
Molecular FormulaC20H16ClN3
Molecular Weight333.82 g/mol
Exact Mass333.10
IUPAC Name6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile
SMILESN#Cc1c(N2CCCC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C20H16ClN3/c21-15-8-9-18-16(12-15)19(14-6-2-1-3-7-14)17(13-22)20(23-18)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11H2
InChIKeyRWSBDPIDCIHRGI-UHFFFAOYSA-N
XLogP5.03
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile (CID 86682947) is 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile is N#Cc1c(N2CCCC2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile?
The InChIKey is RWSBDPIDCIHRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3/c21-15-8-9-18-16(12-15)19(14-6-2-1-3-7-14)17(13-22)20(23-18)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile?
6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile has a molecular weight of 333.82 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-2-pyrrolidin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 86682947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).