3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline

C12H17NO2 — CID 141069815

IUPAC3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline
SMILESCOC1(OC)CC2C=CC=CC2C(C)=N1
InChIInChI=1S/C12H17NO2/c1-9-11-7-5-4-6-10(11)8-12(13-9,14-2)15-3/h4-7,10-11H,8H2,1-3H3
InChIKeyKXJKWHNSGPBSKJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.16
Rot. Bonds2

About 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline

3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline (PubChem CID 141069815) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline
PubChem CID141069815
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline
SMILESCOC1(OC)CC2C=CC=CC2C(C)=N1
InChIInChI=1S/C12H17NO2/c1-9-11-7-5-4-6-10(11)8-12(13-9,14-2)15-3/h4-7,10-11H,8H2,1-3H3
InChIKeyKXJKWHNSGPBSKJ-UHFFFAOYSA-N
XLogP2.16
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline?
The IUPAC name of 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline (CID 141069815) is 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline?
The canonical SMILES for 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline is COC1(OC)CC2C=CC=CC2C(C)=N1.
What is the InChIKey of 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline?
The InChIKey is KXJKWHNSGPBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-11-7-5-4-6-10(11)8-12(13-9,14-2)15-3/h4-7,10-11H,8H2,1-3H3.
What are the key properties of 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline?
3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline has a molecular weight of 207.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-methyl-4a,8a-dihydro-4H-isoquinoline is sourced from PubChem (CID 141069815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).