4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile

C24H26N4O — CID 133351303

IUPAC4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(NCC(O)CN3CCc4ccccc4C3)c2c1
InChIInChI=1S/C24H26N4O/c1-16-9-17(2)23-22(10-16)24(20(11-25)12-26-23)27-13-21(29)15-28-8-7-18-5-3-4-6-19(18)14-28/h3-6,9-10,12,21,29H,7-8,13-15H2,1-2H3,(H,26,27)
InChIKeyKJDQASHBJPGLFA-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.55
Rot. Bonds5

About 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile

4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile (PubChem CID 133351303) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
PubChem CID133351303
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(NCC(O)CN3CCc4ccccc4C3)c2c1
InChIInChI=1S/C24H26N4O/c1-16-9-17(2)23-22(10-16)24(20(11-25)12-26-23)27-13-21(29)15-28-8-7-18-5-3-4-6-19(18)14-28/h3-6,9-10,12,21,29H,7-8,13-15H2,1-2H3,(H,26,27)
InChIKeyKJDQASHBJPGLFA-UHFFFAOYSA-N
XLogP3.55
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-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
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
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
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316515
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]benzamide
CID 133310236
6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
CID 71870914
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
6,8-dimethyl-4-(4-methylsulfanylbutylamino)quinoline-3-carbonitrile
CID 166216006
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-2,3-diphenylindol-1-yl)propan-2-ol
CID 35583368

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile (CID 133351303) is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile is Cc1cc(C)c2ncc(C#N)c(NCC(O)CN3CCc4ccccc4C3)c2c1.
What is the InChIKey of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile?
The InChIKey is KJDQASHBJPGLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-16-9-17(2)23-22(10-16)24(20(11-25)12-26-23)27-13-21(29)15-28-8-7-18-5-3-4-6-19(18)14-28/h3-6,9-10,12,21,29H,7-8,13-15H2,1-2H3,(H,26,27).
What are the key properties of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile?
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile has a molecular weight of 386.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 133351303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).