2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C21H23N3O3S — CID 1089859

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2
InChIInChI=1S/C21H23N3O3S/c1-13-7-14(2)23-21(17(13)10-22)28-12-20(25)24-6-5-15-8-18(26-3)19(27-4)9-16(15)11-24/h7-9H,5-6,11-12H2,1-4H3
InChIKeyCDAJLEUTIJZOPQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1089859) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1089859
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2
InChIInChI=1S/C21H23N3O3S/c1-13-7-14(2)23-21(17(13)10-22)28-12-20(25)24-6-5-15-8-18(26-3)19(27-4)9-16(15)11-24/h7-9H,5-6,11-12H2,1-4H3
InChIKeyCDAJLEUTIJZOPQ-UHFFFAOYSA-N
XLogP3.26
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(3,4-Diethoxybenzyl)thio]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 1045073
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
2-amino-6-{[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]sulfanyl}pyridine-3,5-dicarbonitrile
CID 660447
2-{[3-cyano-6-(3,4-dimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-cyclopropylacetamide
CID 1002458
2-{[3-cyano-6-(3,4-dimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1201823
7-(2-Oxo-2-pyrrolidin-1-yl-ethylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1450600
7-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1450611
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-(2-pyridylthio)-2(1H)-isoquinolineheptanonitrile
CID 10697861
6,7-Dimethoxy-2-[[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-quinolinecarbonitrile
CID 649597
2-(6,7-Dimethoxy-3-methyl-quinolin-2-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 653549
2-(3-Cyano-6-methoxy-quinolin-2-ylsulfanyl)-N-cyclohexyl-N-methyl-acetamide
CID 655434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 1089859) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CDAJLEUTIJZOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-7-14(2)23-21(17(13)10-22)28-12-20(25)24-6-5-15-8-18(26-3)19(27-4)9-16(15)11-24/h7-9H,5-6,11-12H2,1-4H3.
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 397.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1089859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).