5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile

C17H17N3O — CID 177365476

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCN2CCc3ccccc3C2)cn1
InChIInChI=1S/C17H17N3O/c18-11-16-5-6-17(12-19-16)21-10-9-20-8-7-14-3-1-2-4-15(14)13-20/h1-6,12H,7-10,13H2
InChIKeyRUZMSGHVEPXIAT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds4

About 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile (PubChem CID 177365476) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
PubChem CID177365476
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCN2CCc3ccccc3C2)cn1
InChIInChI=1S/C17H17N3O/c18-11-16-5-6-17(12-19-16)21-10-9-20-8-7-14-3-1-2-4-15(14)13-20/h1-6,12H,7-10,13H2
InChIKeyRUZMSGHVEPXIAT-UHFFFAOYSA-N
XLogP2.39
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299
5-(3-phenylpropoxy)pyridine-2-carbonitrile
CID 113320705
2-[2-(2-phenylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 1305271
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethanamine
CID 39244545
2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
CID 71712147
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile (CID 177365476) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile is N#Cc1ccc(OCCN2CCc3ccccc3C2)cn1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile?
The InChIKey is RUZMSGHVEPXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-11-16-5-6-17(12-19-16)21-10-9-20-8-7-14-3-1-2-4-15(14)13-20/h1-6,12H,7-10,13H2.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 177365476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).