2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one

C19H21NO3 — CID 10859894

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CCN2CCc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H21NO3/c1-22-17-8-7-14(13-18(17)23-2)9-11-20-12-10-15-5-3-4-6-16(15)19(20)21/h3-8,13H,9-12H2,1-2H3
InChIKeyWMVXDGWYTACLSG-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 10859894) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID10859894
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CCN2CCc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H21NO3/c1-22-17-8-7-14(13-18(17)23-2)9-11-20-12-10-15-5-3-4-6-16(15)19(20)21/h3-8,13H,9-12H2,1-2H3
InChIKeyWMVXDGWYTACLSG-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 10859894) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one is COc1ccc(CCN2CCc3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WMVXDGWYTACLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-17-8-7-14(13-18(17)23-2)9-11-20-12-10-15-5-3-4-6-16(15)19(20)21/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 311.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10859894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).