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

C23H29NO5 — CID 155565080

IUPAC1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CCCCOc1ccc(C(C)=O)c(O)c1)CC2
InChIInChI=1S/C23H29NO5/c1-16(25)20-7-6-19(14-21(20)26)29-11-5-4-9-24-10-8-17-12-22(27-2)23(28-3)13-18(17)15-24/h6-7,12-14,26H,4-5,8-11,15H2,1-3H3
InChIKeyGQORNNSDCGMJPS-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.83
Rot. Bonds9

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

1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone (PubChem CID 155565080) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone
PubChem CID155565080
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CCCCOc1ccc(C(C)=O)c(O)c1)CC2
InChIInChI=1S/C23H29NO5/c1-16(25)20-7-6-19(14-21(20)26)29-11-5-4-9-24-10-8-17-12-22(27-2)23(28-3)13-18(17)15-24/h6-7,12-14,26H,4-5,8-11,15H2,1-3H3
InChIKeyGQORNNSDCGMJPS-UHFFFAOYSA-N
XLogP3.83
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-3-methoxy-6,7-dimethylquinoxaline-2-carboxamide
CID 22917108
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092141
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-3,4-dimethylchromen-2-one
CID 155511549
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
CID 16737767
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone (CID 155565080) is 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone is COc1cc2c(cc1OC)CN(CCCCOc1ccc(C(C)=O)c(O)c1)CC2.
What is the InChIKey of 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone?
The InChIKey is GQORNNSDCGMJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(25)20-7-6-19(14-21(20)26)29-11-5-4-9-24-10-8-17-12-22(27-2)23(28-3)13-18(17)15-24/h6-7,12-14,26H,4-5,8-11,15H2,1-3H3.
What are the key properties of 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone?
1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 155565080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).