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

C18H26N2O3S — CID 14307743

IUPAC2-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol
SMILESO=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C18H26N2O3S/c21-10-11-24(22,23)20-8-3-5-15-13-19-9-7-14-4-1-2-6-16(14)18(19)12-17(15)20/h1-2,4,6,15,17-18,21H,3,5,7-13H2/t15-,17+,18+/m1/s1
InChIKeyVIOXFTYKMXXRQA-NJAFHUGGSA-N
MW350.48 g/mol
LogP1.39
Rot. Bonds3

About 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

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 (PubChem CID 14307743) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol
PubChem CID14307743
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-[[(8aR,12aS,13aS)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol
SMILESO=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C18H26N2O3S/c21-10-11-24(22,23)20-8-3-5-15-13-19-9-7-14-4-1-2-6-16(14)18(19)12-17(15)20/h1-2,4,6,15,17-18,21H,3,5,7-13H2/t15-,17+,18+/m1/s1
InChIKeyVIOXFTYKMXXRQA-NJAFHUGGSA-N
XLogP1.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-(2-methoxyethylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307734
(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VIOXFTYKMXXRQA-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-10-11-24(22,23)20-8-3-5-15-13-19-9-7-14-4-1-2-6-16(14)18(19)12-17(15)20/h1-2,4,6,15,17-18,21H,3,5,7-13H2/t15-,17+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.48 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14307743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).