5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide

C54H40N10O — CID 157179339

IUPAC5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.NC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C27H21N5O.C27H19N5/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22;28-15-19-13-22(17-29-16-19)25-14-21-9-6-11-24(20-7-2-1-3-8-20)26(21)27(32-25)31-18-23-10-4-5-12-30-23/h1-16H,17H2,(H2,28,33)(H,31,32);1-14,16-17H,18H2,(H,31,32)
InChIKeyAOJSCADMWUWROZ-UHFFFAOYSA-N
MW844.98 g/mol
LogP10.91
Rot. Bonds11

About 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide

5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide (PubChem CID 157179339) has the molecular formula C54H40N10O and a molecular weight of 844.98 g/mol. Its IUPAC name is 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
PubChem CID157179339
Molecular FormulaC54H40N10O
Molecular Weight844.98 g/mol
Exact Mass844.34
IUPAC Name5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.NC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C27H21N5O.C27H19N5/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22;28-15-19-13-22(17-29-16-19)25-14-21-9-6-11-24(20-7-2-1-3-8-20)26(21)27(32-25)31-18-23-10-4-5-12-30-23/h1-16H,17H2,(H2,28,33)(H,31,32);1-14,16-17H,18H2,(H,31,32)
InChIKeyAOJSCADMWUWROZ-UHFFFAOYSA-N
XLogP10.91
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-isopropyl-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 3239356
4-[(4-Pyridin-2-ylpiperazin-1-yl)carbonyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline
CID 3245665
N-(2,6-difluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 9550279
3-methyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
CID 14040417
3,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide
CID 14040423
N-(4-Ethylphenyl)-1-[4-(pyridin-2-YL)piperazin-1-YL]isoquinoline-4-carboxamide
CID 16187934
9-fluoro-6-(pyridin-2-ylmethylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 25096277
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 53382959
(2,8-Dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098946
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 119098970
(6-Methylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098976
Isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098986

Frequently Asked Questions

What is the IUPAC name of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide (CID 157179339) is 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide is N#Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.NC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.
What is the InChIKey of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The InChIKey is AOJSCADMWUWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O.C27H19N5/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22;28-15-19-13-22(17-29-16-19)25-14-21-9-6-11-24(20-7-2-1-3-8-20)26(21)27(32-25)31-18-23-10-4-5-12-30-23/h1-16H,17H2,(H2,28,33)(H,31,32);1-14,16-17H,18H2,(H,31,32).
What are the key properties of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide has a molecular weight of 844.98 g/mol, XLogP of 10.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).