1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

C20H25NO2 — CID 3957124

IUPAC1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)NC(C)(C)C2
InChIInChI=1S/C20H25NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12,17,21H,10,13H2,1-4H3
InChIKeyRMAWLNPTDVRATH-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.91
Rot. Bonds4

About 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (PubChem CID 3957124) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
PubChem CID3957124
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)NC(C)(C)C2
InChIInChI=1S/C20H25NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12,17,21H,10,13H2,1-4H3
InChIKeyRMAWLNPTDVRATH-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-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 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (CID 3957124) is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(Cc1ccccc1)NC(C)(C)C2.
What is the InChIKey of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The InChIKey is RMAWLNPTDVRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12,17,21H,10,13H2,1-4H3.
What are the key properties of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3957124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).