3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide

C19H16N4O2 — CID 91276860

IUPAC3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(N)=O)nc(CCC#N)c(-c3cccnc3)c2c1
InChIInChI=1S/C19H16N4O2/c1-25-13-6-7-14-15(10-13)17(12-4-3-9-22-11-12)16(5-2-8-20)23-18(14)19(21)24/h3-4,6-7,9-11H,2,5H2,1H3,(H2,21,24)
InChIKeyARQKUSVNQLFWCU-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.86
Rot. Bonds5

About 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide

3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide (PubChem CID 91276860) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide
PubChem CID91276860
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(N)=O)nc(CCC#N)c(-c3cccnc3)c2c1
InChIInChI=1S/C19H16N4O2/c1-25-13-6-7-14-15(10-13)17(12-4-3-9-22-11-12)16(5-2-8-20)23-18(14)19(21)24/h3-4,6-7,9-11H,2,5H2,1H3,(H2,21,24)
InChIKeyARQKUSVNQLFWCU-UHFFFAOYSA-N
XLogP2.86
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
CID 58767464
3-(2,6-dimethoxy-4-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050278
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68518194
2-[[3-cyano-4-(4-methoxyphenyl)-6-pyridin-3-yl-2-pyridinyl]sulfanyl]acetamide
CID 46242707
6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-3-pyridin-3-ylpyridine-2-carboxamide
CID 90286161
4-methoxy-2-pyridin-3-ylaniline
CID 71445761
4-(4-methoxyphenyl)-2-methyl-6-pyridin-3-ylpyrimidine
CID 177437339
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
5-chloro-2-[(7-methoxy-3-pyridin-3-ylisoquinolin-1-yl)amino]benzamide
CID 144500470
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68520882
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylbenzamide
CID 144501294

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide?
The IUPAC name of 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide (CID 91276860) is 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide.
What is the SMILES notation for 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide?
The canonical SMILES for 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide is COc1ccc2c(C(N)=O)nc(CCC#N)c(-c3cccnc3)c2c1.
What is the InChIKey of 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide?
The InChIKey is ARQKUSVNQLFWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-13-6-7-14-15(10-13)17(12-4-3-9-22-11-12)16(5-2-8-20)23-18(14)19(21)24/h3-4,6-7,9-11H,2,5H2,1H3,(H2,21,24).
What are the key properties of 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide?
3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide is sourced from PubChem (CID 91276860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).