[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol

C15H21NO4 — CID 14595352

IUPAC[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](CO)COCN1CC2
InChIInChI=1S/C15H21NO4/c1-18-13-5-10-3-4-16-9-20-8-11(7-17)15(16)12(10)6-14(13)19-2/h5-6,11,15,17H,3-4,7-9H2,1-2H3/t11-,15+/m0/s1
InChIKeyLZGYAQMRFWSZOG-XHDPSFHLSA-N
MW279.34 g/mol
LogP1.20
Rot. Bonds3

About [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol

[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol (PubChem CID 14595352) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
PubChem CID14595352
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](CO)COCN1CC2
InChIInChI=1S/C15H21NO4/c1-18-13-5-10-3-4-16-9-20-8-11(7-17)15(16)12(10)6-14(13)19-2/h5-6,11,15,17H,3-4,7-9H2,1-2H3/t11-,15+/m0/s1
InChIKeyLZGYAQMRFWSZOG-XHDPSFHLSA-N
XLogP1.20
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate
CID 14595366
[(1R,11bR)-9,10-dimethoxy-4-phenylimino-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol
CID 14595324
(1R,11bR)-9,10-dimethoxy-1-methyl-2,6,7,11b-tetrahydro-1H-oxathiazino[4,3-a]isoquinoline 4-oxide
CID 10709136
(2R,11bR)-9,10-dimethoxy-2-methyl-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinoline
CID 14945904
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(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
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993

Frequently Asked Questions

What is the IUPAC name of [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The IUPAC name of [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol (CID 14595352) is [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol.
What is the SMILES notation for [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The canonical SMILES for [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol is COc1cc2c(cc1OC)[C@H]1[C@@H](CO)COCN1CC2.
What is the InChIKey of [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
The InChIKey is LZGYAQMRFWSZOG-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-13-5-10-3-4-16-9-20-8-11(7-17)15(16)12(10)6-14(13)19-2/h5-6,11,15,17H,3-4,7-9H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol?
[(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methanol is sourced from PubChem (CID 14595352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).