1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H25NO5 — CID 4103421

IUPAC1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(C)=O)CC2
InChIInChI=1S/C21H25NO5/c1-14(23)22-10-9-15-11-20(25-3)21(26-4)12-16(15)17(22)13-27-19-8-6-5-7-18(19)24-2/h5-8,11-12,17H,9-10,13H2,1-4H3
InChIKeyCOTUEQSGAIEQBH-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.24
Rot. Bonds6

About 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 4103421) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID4103421
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(C)=O)CC2
InChIInChI=1S/C21H25NO5/c1-14(23)22-10-9-15-11-20(25-3)21(26-4)12-16(15)17(22)13-27-19-8-6-5-7-18(19)24-2/h5-8,11-12,17H,9-10,13H2,1-4H3
InChIKeyCOTUEQSGAIEQBH-UHFFFAOYSA-N
XLogP3.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 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-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 4103421) is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(C)=O)CC2.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is COTUEQSGAIEQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(23)22-10-9-15-11-20(25-3)21(26-4)12-16(15)17(22)13-27-19-8-6-5-7-18(19)24-2/h5-8,11-12,17H,9-10,13H2,1-4H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 371.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 4103421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).