(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C19H28N2O3S — CID 14307734

IUPAC(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C19H28N2O3S/c1-24-11-12-25(22,23)21-9-4-6-16-14-20-10-8-15-5-2-3-7-17(15)19(20)13-18(16)21/h2-3,5,7,16,18-19H,4,6,8-14H2,1H3/t16-,18+,19+/m1/s1
InChIKeyJHFTYUVKJGPWAC-NEWSRXKRSA-N
MW364.51 g/mol
LogP2.05
Rot. Bonds4

About (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307734) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307734
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C19H28N2O3S/c1-24-11-12-25(22,23)21-9-4-6-16-14-20-10-8-15-5-2-3-7-17(15)19(20)13-18(16)21/h2-3,5,7,16,18-19H,4,6,8-14H2,1H3/t16-,18+,19+/m1/s1
InChIKeyJHFTYUVKJGPWAC-NEWSRXKRSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Related Compounds

(8aR,12aS,13aS)-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307716
(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307719
(8aR,12aS,13aS)-3-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781015
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554
N-[(1,3,4,6,7,11bbeta-Hexahydro-2H-benzo[a]quinolizin)-2alpha-yl]-N-methyl-1-propanesulfonamide
CID 12783216
CID 14107006
CID 14107006
(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307672
(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307678
(8aR,12aS,13aS)-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307683
(8aR,12aS,13aS)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307722
(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307731
2-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol
CID 14307743

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307734) is (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is JHFTYUVKJGPWAC-NEWSRXKRSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-24-11-12-25(22,23)21-9-4-6-16-14-20-10-8-15-5-2-3-7-17(15)19(20)13-18(16)21/h2-3,5,7,16,18-19H,4,6,8-14H2,1H3/t16-,18+,19+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 364.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).