2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile

C21H17N3 — CID 86097627

IUPAC2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-c1nc(-c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C21H17N3/c22-14-17-10-6-12-23-20(17)21-18-11-5-4-9-16(18)13-19(24-21)15-7-2-1-3-8-15/h1-3,6-8,10,12-13H,4-5,9,11H2
InChIKeySPEWQTLHELFKGS-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.56
Rot. Bonds2

About 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile

2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile (PubChem CID 86097627) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile
PubChem CID86097627
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-c1nc(-c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C21H17N3/c22-14-17-10-6-12-23-20(17)21-18-11-5-4-9-16(18)13-19(24-21)15-7-2-1-3-8-15/h1-3,6-8,10,12-13H,4-5,9,11H2
InChIKeySPEWQTLHELFKGS-UHFFFAOYSA-N
XLogP4.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)phenyl]acetamide
CID 86096240
methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
CID 101387373
2-(3,4-dimethylphenyl)pyridine-3-carbonitrile
CID 117001809
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
N,3-diphenyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine
CID 14909209
2-iodo-6-phenylpyridine-3,4-dicarbonitrile
CID 45123386
1,2,3,4-tetrahydrophenanthrene-9-carbonitrile
CID 70596555
2-[4-[3-(10-phenylphenazin-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543470
5-[3-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]quinoxalin-2-yl]naphthalene-1-carbonitrile
CID 147840733
4,6-diphenyl-2-pyridin-2-ylpyrimidine;ethane
CID 145283767
2,4-diphenyl-6-pyridin-2-ylpyrimidine
CID 126746872
4-chloro-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 12798312

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile (CID 86097627) is 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile is N#Cc1cccnc1-c1nc(-c2ccccc2)cc2c1CCCC2.
What is the InChIKey of 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile?
The InChIKey is SPEWQTLHELFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c22-14-17-10-6-12-23-20(17)21-18-11-5-4-9-16(18)13-19(24-21)15-7-2-1-3-8-15/h1-3,6-8,10,12-13H,4-5,9,11H2.
What are the key properties of 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile?
2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 86097627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).