2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride

C18H27ClN2O3S — CID 67870559

IUPAC2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
SMILESCl.O=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21
InChIInChI=1S/C18H26N2O3S.ClH/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;1H/t15-,17+,18-;/m1./s1
InChIKeyGZJMHLNIBDBDIL-VMJXPXJZSA-N
MW386.95 g/mol
LogP1.81
Rot. Bonds3

About 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride

2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride (PubChem CID 67870559) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
PubChem CID67870559
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
SMILESCl.O=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21
InChIInChI=1S/C18H26N2O3S.ClH/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;1H/t15-,17+,18-;/m1./s1
InChIKeyGZJMHLNIBDBDIL-VMJXPXJZSA-N
XLogP1.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride with MolForge

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Related Compounds

12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307720
(8aR,12aS,13aR)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57113275
12-(2-methoxyhexylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 21281844
12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307723
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
CID 18636475
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
CID 67881688
(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57100122
3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881754
O-methyl 5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carbothioate
CID 22166810

Frequently Asked Questions

What is the IUPAC name of 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride?
The IUPAC name of 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride (CID 67870559) is 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride?
The canonical SMILES for 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride is Cl.O=S(=O)(CCO)N1CCC[C@@H]2CN3CCc4ccccc4[C@H]3C[C@@H]21.
What is the InChIKey of 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride?
The InChIKey is GZJMHLNIBDBDIL-VMJXPXJZSA-N. The full InChI is InChI=1S/C18H26N2O3S.ClH/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;1H/t15-,17+,18-;/m1./s1.
What are the key properties of 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride?
2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride is sourced from PubChem (CID 67870559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).