(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline

C14H19NO3 — CID 134936478

IUPAC(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline
SMILESCOC1(OC)ON2CCc3ccccc3[C@@H]2[C@H]1C
InChIInChI=1S/C14H19NO3/c1-10-13-12-7-5-4-6-11(12)8-9-15(13)18-14(10,16-2)17-3/h4-7,10,13H,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyLMVIWAUYYWVAPW-MFKMUULPSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds2

About (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline

(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline (PubChem CID 134936478) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline.

Molecular Properties

Compound Name(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline
PubChem CID134936478
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline
SMILESCOC1(OC)ON2CCc3ccccc3[C@@H]2[C@H]1C
InChIInChI=1S/C14H19NO3/c1-10-13-12-7-5-4-6-11(12)8-9-15(13)18-14(10,16-2)17-3/h4-7,10,13H,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyLMVIWAUYYWVAPW-MFKMUULPSA-N
XLogP2.11
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,10bS)-9-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164351
(2S,10bS)-7-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 146164468
2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 154206022
(10bR)-9-fluoro-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 142337386
CID 11020386
CID 11020386
(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium
CID 11820207
(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014903
(2S,10bS)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 12014904
(2R,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 93504943
(3S,4S)-2-benzyl-5,5-dimethoxy-4-methyl-3-phenyl-1,2-oxazolidine
CID 100957932
(2S,10bR)-2-[(2-methylpropan-2-yl)oxy]-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
CID 102250764
(1S,12R)-11,13-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene
CID 134936359

Frequently Asked Questions

What is the IUPAC name of (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline?
The IUPAC name of (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline (CID 134936478) is (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline.
What is the SMILES notation for (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline?
The canonical SMILES for (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline is COC1(OC)ON2CCc3ccccc3[C@@H]2[C@H]1C.
What is the InChIKey of (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline?
The InChIKey is LMVIWAUYYWVAPW-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-13-12-7-5-4-6-11(12)8-9-15(13)18-14(10,16-2)17-3/h4-7,10,13H,8-9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline?
(1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline has a molecular weight of 249.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10bS)-2,2-dimethoxy-1-methyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline is sourced from PubChem (CID 134936478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).