6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline

C12H19NO2 — CID 70547939

IUPAC6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCOC1=C(OC)CC2CCN(C)CC2=C1
InChIInChI=1S/C12H19NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h7,9H,4-6,8H2,1-3H3
InChIKeyLYMDKIRNTAOMJJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.77
Rot. Bonds2

About 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline

6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 70547939) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID70547939
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCOC1=C(OC)CC2CCN(C)CC2=C1
InChIInChI=1S/C12H19NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h7,9H,4-6,8H2,1-3H3
InChIKeyLYMDKIRNTAOMJJ-UHFFFAOYSA-N
XLogP1.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 70547939) is 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline is COC1=C(OC)CC2CCN(C)CC2=C1.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is LYMDKIRNTAOMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 209.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 70547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).