6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline

C11H19NO — CID 54060540

IUPAC6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
SMILESCOC1CC=C2C(CCNC2C)C1
InChIInChI=1S/C11H19NO/c1-8-11-4-3-10(13-2)7-9(11)5-6-12-8/h4,8-10,12H,3,5-7H2,1-2H3
InChIKeyLZJRFKZADDLHKY-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.72
Rot. Bonds1

About 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline

6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline (PubChem CID 54060540) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline.

Molecular Properties

Compound Name6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
PubChem CID54060540
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
SMILESCOC1CC=C2C(CCNC2C)C1
InChIInChI=1S/C11H19NO/c1-8-11-4-3-10(13-2)7-9(11)5-6-12-8/h4,8-10,12H,3,5-7H2,1-2H3
InChIKeyLZJRFKZADDLHKY-UHFFFAOYSA-N
XLogP1.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline?
The IUPAC name of 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline (CID 54060540) is 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline.
What is the SMILES notation for 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline?
The canonical SMILES for 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline is COC1CC=C2C(CCNC2C)C1.
What is the InChIKey of 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline?
The InChIKey is LZJRFKZADDLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-11-4-3-10(13-2)7-9(11)5-6-12-8/h4,8-10,12H,3,5-7H2,1-2H3.
What are the key properties of 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline?
6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline has a molecular weight of 181.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline is sourced from PubChem (CID 54060540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).