1-pyrrolidin-1-ylisoquinoline-3-carbonitrile

C14H13N3 — CID 141110344

IUPAC1-pyrrolidin-1-ylisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C14H13N3/c15-10-12-9-11-5-1-2-6-13(11)14(16-12)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2
InChIKeyRKRYLQMHSCBPRG-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.71
Rot. Bonds1

About 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile

1-pyrrolidin-1-ylisoquinoline-3-carbonitrile (PubChem CID 141110344) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-pyrrolidin-1-ylisoquinoline-3-carbonitrile
PubChem CID141110344
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name1-pyrrolidin-1-ylisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C14H13N3/c15-10-12-9-11-5-1-2-6-13(11)14(16-12)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2
InChIKeyRKRYLQMHSCBPRG-UHFFFAOYSA-N
XLogP2.71
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-(1-piperidinyl)quinoline
CID 230710
2-Aminoquinoline-3-carbonitrile
CID 268505
N-Methylquipazine
CID 5013
2-(4-Propyl-piperazin-1-yl)-quinoline
CID 11370427
N,N-dimethylquinolin-2-amine
CID 588801
3-(1-Pyridin-2-yl-1H-pyrrol-3-yl)-benzonitrile
CID 10131083
N,N-diethyl-4-methylquinolin-2-amine
CID 685004
2-Amino-5-phenyl-1-pyridin-2-ylpyrrole-3-carbonitrile
CID 71457777
1-Propyl-3-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658267
1-Propan-2-yl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 749168
3-(Benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 749177
3-(Benzylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 797798

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile?
The IUPAC name of 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile (CID 141110344) is 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile is N#Cc1cc2ccccc2c(N2CCCC2)n1.
What is the InChIKey of 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile?
The InChIKey is RKRYLQMHSCBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c15-10-12-9-11-5-1-2-6-13(11)14(16-12)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile?
1-pyrrolidin-1-ylisoquinoline-3-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylisoquinoline-3-carbonitrile is sourced from PubChem (CID 141110344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).