2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C27H31N3O4S — CID 3786414

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H31N3O4S/c1-6-18-19(13-28)26(29-20-11-27(2,3)12-21(31)25(18)20)35-15-24(32)30-8-7-16-9-22(33-4)23(34-5)10-17(16)14-30/h9-10H,6-8,11-12,14-15H2,1-5H3
InChIKeyWXGAEVWBOUAZPT-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 3786414) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID3786414
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H31N3O4S/c1-6-18-19(13-28)26(29-20-11-27(2,3)12-21(31)25(18)20)35-15-24(32)30-8-7-16-9-22(33-4)23(34-5)10-17(16)14-30/h9-10H,6-8,11-12,14-15H2,1-5H3
InChIKeyWXGAEVWBOUAZPT-UHFFFAOYSA-N
XLogP4.36
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 17438795
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 40507352
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 46482366
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-(1-adamantyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4885756
ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 27966437
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374

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-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 3786414) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CCc1c(C#N)c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is WXGAEVWBOUAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-6-18-19(13-28)26(29-20-11-27(2,3)12-21(31)25(18)20)35-15-24(32)30-8-7-16-9-22(33-4)23(34-5)10-17(16)14-30/h9-10H,6-8,11-12,14-15H2,1-5H3.
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 493.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 3786414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).