1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone

C20H24N2O4 — CID 109005463

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
SMILESCOc1cccc(NCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H24N2O4/c1-24-17-6-4-5-16(11-17)21-12-20(23)22-8-7-14-9-18(25-2)19(26-3)10-15(14)13-22/h4-6,9-11,21H,7-8,12-13H2,1-3H3
InChIKeyORXIJBLFZDTJKT-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.71
Rot. Bonds6

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone (PubChem CID 109005463) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
PubChem CID109005463
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
SMILESCOc1cccc(NCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C20H24N2O4/c1-24-17-6-4-5-16(11-17)21-12-20(23)22-8-7-14-9-18(25-2)19(26-3)10-15(14)13-22/h4-6,9-11,21H,7-8,12-13H2,1-3H3
InChIKeyORXIJBLFZDTJKT-UHFFFAOYSA-N
XLogP2.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 109005500
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone (CID 109005463) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone is COc1cccc(NCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone?
The InChIKey is ORXIJBLFZDTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-24-17-6-4-5-16(11-17)21-12-20(23)22-8-7-14-9-18(25-2)19(26-3)10-15(14)13-22/h4-6,9-11,21H,7-8,12-13H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone has a molecular weight of 356.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone is sourced from PubChem (CID 109005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).