2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

C24H32N2O5 — CID 158778452

IUPAC2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CCN(C)CCN2CCc3cc(OC)c(OC)cc3C2=O)cc1OC
InChIInChI=1S/C24H32N2O5/c1-25(10-8-17-6-7-20(28-2)21(14-17)29-3)12-13-26-11-9-18-15-22(30-4)23(31-5)16-19(18)24(26)27/h6-7,14-16H,8-13H2,1-5H3
InChIKeyIQTPRYTXEJJNSI-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.89
Rot. Bonds10

About 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 158778452) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID158778452
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CCN(C)CCN2CCc3cc(OC)c(OC)cc3C2=O)cc1OC
InChIInChI=1S/C24H32N2O5/c1-25(10-8-17-6-7-20(28-2)21(14-17)29-3)12-13-26-11-9-18-15-22(30-4)23(31-5)16-19(18)24(26)27/h6-7,14-16H,8-13H2,1-5H3
InChIKeyIQTPRYTXEJJNSI-UHFFFAOYSA-N
XLogP2.89
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 158778452) is 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is COc1ccc(CCN(C)CCN2CCc3cc(OC)c(OC)cc3C2=O)cc1OC.
What is the InChIKey of 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is IQTPRYTXEJJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-25(10-8-17-6-7-20(28-2)21(14-17)29-3)12-13-26-11-9-18-15-22(30-4)23(31-5)16-19(18)24(26)27/h6-7,14-16H,8-13H2,1-5H3.
What are the key properties of 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 428.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 158778452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).