(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

C20H26N4O2S — CID 11933605

IUPAC(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)NC(=O)[C@H]1C#N
InChIInChI=1S/C20H26N4O2S/c1-20(2)15(9-21)18(26)23-19(16(20)10-22)27-12-17(25)24-8-7-13-5-3-4-6-14(13)11-24/h13-15H,3-8,11-12H2,1-2H3,(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyIBNKMAOSQBQOQV-RRFJBIMHSA-N
MW386.52 g/mol
LogP2.79
Rot. Bonds3

About (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 11933605) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID11933605
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)NC(=O)[C@H]1C#N
InChIInChI=1S/C20H26N4O2S/c1-20(2)15(9-21)18(26)23-19(16(20)10-22)27-12-17(25)24-8-7-13-5-3-4-6-14(13)11-24/h13-15H,3-8,11-12H2,1-2H3,(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyIBNKMAOSQBQOQV-RRFJBIMHSA-N
XLogP2.79
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (CID 11933605) is (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is CC1(C)C(C#N)=C(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)NC(=O)[C@H]1C#N.
What is the InChIKey of (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is IBNKMAOSQBQOQV-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-20(2)15(9-21)18(26)23-19(16(20)10-22)27-12-17(25)24-8-7-13-5-3-4-6-14(13)11-24/h13-15H,3-8,11-12H2,1-2H3,(H,23,26)/t13-,14+,15+/m0/s1.
What are the key properties of (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
(3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 386.52 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11933605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).