7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline

C11H17NO — CID 596460

IUPAC7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline
SMILESCOC1=CCC2=C(C1)CN(C)CC2
InChIInChI=1S/C11H17NO/c1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h4H,3,5-8H2,1-2H3
InChIKeyWSNQKYFWBZWEPZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.94
Rot. Bonds1

About 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline

7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline (PubChem CID 596460) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline
PubChem CID596460
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline
SMILESCOC1=CCC2=C(C1)CN(C)CC2
InChIInChI=1S/C11H17NO/c1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h4H,3,5-8H2,1-2H3
InChIKeyWSNQKYFWBZWEPZ-UHFFFAOYSA-N
XLogP1.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline?
The IUPAC name of 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline (CID 596460) is 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline?
The canonical SMILES for 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline is COC1=CCC2=C(C1)CN(C)CC2.
What is the InChIKey of 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline?
The InChIKey is WSNQKYFWBZWEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-12-6-5-9-3-4-11(13-2)7-10(9)8-12/h4H,3,5-8H2,1-2H3.
What are the key properties of 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline?
7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline has a molecular weight of 179.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-3,4,5,8-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 596460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).