1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one

C20H23NO4 — CID 4881796

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCOc1ccccc1)CC2
InChIInChI=1S/C20H23NO4/c1-23-18-12-15-8-10-21(14-16(15)13-19(18)24-2)20(22)9-11-25-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySLWDYOFCXFVYBC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.06
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one (PubChem CID 4881796) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one
PubChem CID4881796
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCOc1ccccc1)CC2
InChIInChI=1S/C20H23NO4/c1-23-18-12-15-8-10-21(14-16(15)13-19(18)24-2)20(22)9-11-25-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySLWDYOFCXFVYBC-UHFFFAOYSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one 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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one (CID 4881796) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCOc1ccccc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one?
The InChIKey is SLWDYOFCXFVYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-23-18-12-15-8-10-21(14-16(15)13-19(18)24-2)20(22)9-11-25-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one is sourced from PubChem (CID 4881796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).