(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide

C14H19NO4S — CID 10709136

IUPAC(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](C)COS(=O)N1CC2
InChIInChI=1S/C14H19NO4S/c1-9-8-19-20(16)15-5-4-10-6-12(17-2)13(18-3)7-11(10)14(9)15/h6-7,9,14H,4-5,8H2,1-3H3/t9-,14+,20?/m0/s1
InChIKeyHCQFPGAAYORRRS-HXOCVLCLSA-N
MW297.38 g/mol
LogP1.85
Rot. Bonds2

About (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide

(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide (PubChem CID 10709136) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide.

Molecular Properties

Compound Name(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide
PubChem CID10709136
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](C)COS(=O)N1CC2
InChIInChI=1S/C14H19NO4S/c1-9-8-19-20(16)15-5-4-10-6-12(17-2)13(18-3)7-11(10)14(9)15/h6-7,9,14H,4-5,8H2,1-3H3/t9-,14+,20?/m0/s1
InChIKeyHCQFPGAAYORRRS-HXOCVLCLSA-N
XLogP1.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide with MolForge

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Related Compounds

(9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl)methanol
CID 14595350
[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
CID 14595352
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519

Frequently Asked Questions

What is the IUPAC name of (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide?
The IUPAC name of (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide (CID 10709136) is (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide.
What is the SMILES notation for (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide?
The canonical SMILES for (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide is COc1cc2c(cc1OC)[C@H]1[C@@H](C)COS(=O)N1CC2.
What is the InChIKey of (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide?
The InChIKey is HCQFPGAAYORRRS-HXOCVLCLSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-8-19-20(16)15-5-4-10-6-12(17-2)13(18-3)7-11(10)14(9)15/h6-7,9,14H,4-5,8H2,1-3H3/t9-,14+,20?/m0/s1.
What are the key properties of (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide?
(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide has a molecular weight of 297.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide is sourced from PubChem (CID 10709136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).