3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C19H23N5O — CID 94102555

IUPAC3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H](O)CN2CCc3ccccc3C2)c(C#N)c1C
InChIInChI=1S/C19H23N5O/c1-13-14(2)22-23-19(18(13)9-20)21-10-17(25)12-24-8-7-15-5-3-4-6-16(15)11-24/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyZIANVWSQYMOACE-KRWDZBQOSA-N
MW337.43 g/mol
LogP1.80
Rot. Bonds5

About 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 94102555) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID94102555
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H](O)CN2CCc3ccccc3C2)c(C#N)c1C
InChIInChI=1S/C19H23N5O/c1-13-14(2)22-23-19(18(13)9-20)21-10-17(25)12-24-8-7-15-5-3-4-6-16(15)11-24/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyZIANVWSQYMOACE-KRWDZBQOSA-N
XLogP1.80
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
5,6-dimethyl-3-[[(2S)-2-morpholin-4-yl-2-phenylethyl]amino]pyridazine-4-carbonitrile
CID 36724536
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
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
5,6-dimethyl-3-(2-pyrrolidin-1-ylpropylamino)pyridazine-4-carbonitrile
CID 112726802
3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 80515942
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-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 94102555) is 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@H](O)CN2CCc3ccccc3C2)c(C#N)c1C.
What is the InChIKey of 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZIANVWSQYMOACE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13-14(2)22-23-19(18(13)9-20)21-10-17(25)12-24-8-7-15-5-3-4-6-16(15)11-24/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 337.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 94102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).