2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile

C18H20N4O — CID 94102559

IUPAC2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C18H20N4O/c19-10-15-6-3-8-20-18(15)21-11-17(23)13-22-9-7-14-4-1-2-5-16(14)12-22/h1-6,8,17,23H,7,9,11-13H2,(H,20,21)/t17-/m1/s1
InChIKeyIIKCJCDIIMLONM-QGZVFWFLSA-N
MW308.39 g/mol
LogP1.78
Rot. Bonds5

About 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile

2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile (PubChem CID 94102559) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
PubChem CID94102559
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C18H20N4O/c19-10-15-6-3-8-20-18(15)21-11-17(23)13-22-9-7-14-4-1-2-5-16(14)12-22/h1-6,8,17,23H,7,9,11-13H2,(H,20,21)/t17-/m1/s1
InChIKeyIIKCJCDIIMLONM-QGZVFWFLSA-N
XLogP1.78
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 94102555
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133351303
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methoxypyrimidin-2-yl)amino]propan-2-ol
CID 32806067
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile (CID 94102559) is 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile is N#Cc1cccnc1NC[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile?
The InChIKey is IIKCJCDIIMLONM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N4O/c19-10-15-6-3-8-20-18(15)21-11-17(23)13-22-9-7-14-4-1-2-5-16(14)12-22/h1-6,8,17,23H,7,9,11-13H2,(H,20,21)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile?
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 94102559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).