6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile

C21H18ClN3 — CID 86682991

IUPAC6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile
SMILESCC1CCCN1c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#N
InChIInChI=1S/C21H18ClN3/c1-14-6-5-11-25(14)21-18(13-23)20(15-7-3-2-4-8-15)17-12-16(22)9-10-19(17)24-21/h2-4,7-10,12,14H,5-6,11H2,1H3
InChIKeyNGIGUSPZXVIMEB-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.42
Rot. Bonds2

About 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile

6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile (PubChem CID 86682991) has the molecular formula C21H18ClN3 and a molecular weight of 347.85 g/mol. Its IUPAC name is 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile
PubChem CID86682991
Molecular FormulaC21H18ClN3
Molecular Weight347.85 g/mol
Exact Mass347.12
IUPAC Name6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile
SMILESCC1CCCN1c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#N
InChIInChI=1S/C21H18ClN3/c1-14-6-5-11-25(14)21-18(13-23)20(15-7-3-2-4-8-15)17-12-16(22)9-10-19(17)24-21/h2-4,7-10,12,14H,5-6,11H2,1H3
InChIKeyNGIGUSPZXVIMEB-UHFFFAOYSA-N
XLogP5.42
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile (CID 86682991) is 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile is CC1CCCN1c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C#N.
What is the InChIKey of 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile?
The InChIKey is NGIGUSPZXVIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3/c1-14-6-5-11-25(14)21-18(13-23)20(15-7-3-2-4-8-15)17-12-16(22)9-10-19(17)24-21/h2-4,7-10,12,14H,5-6,11H2,1H3.
What are the key properties of 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile?
6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile has a molecular weight of 347.85 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile is sourced from PubChem (CID 86682991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).