(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline

C11H21NO2 — CID 66554166

IUPAC(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1(OC)CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C11H21NO2/c1-13-11(14-2)5-3-10-8-12-6-4-9(10)7-11/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyJBDSGEOXFYJPKD-ZJUUUORDSA-N
MW199.29 g/mol
LogP1.39
Rot. Bonds2

About (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline

(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 66554166) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline
PubChem CID66554166
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1(OC)CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C11H21NO2/c1-13-11(14-2)5-3-10-8-12-6-4-9(10)7-11/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyJBDSGEOXFYJPKD-ZJUUUORDSA-N
XLogP1.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
3-(5-oxaspiro[3.5]nonan-8-yl)pyrrolidine
CID 104680489
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;ethane
CID 142260650
5,5-dimethyl-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[c]pyridine
CID 176945855
2-methyl-4-pyrrolidin-3-ylpiperidine-2-carboxylic acid
CID 117258250
(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 15331545
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
CID 92720083
2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;hydrochloride
CID 131638052
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);silane
CID 158507793
(4aS,10aR)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrocycloocta[c]pyridine
CID 164752917
4,4-dimethoxypiperidine
CID 557469

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline (CID 66554166) is (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline is COC1(OC)CC[C@H]2CNCC[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is JBDSGEOXFYJPKD-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21NO2/c1-13-11(14-2)5-3-10-8-12-6-4-9(10)7-11/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline?
(4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 199.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 66554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).