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

C22H28N2O3 — CID 109005444

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNc1c(C)cc(C)cc1C)CC2
InChIInChI=1S/C22H28N2O3/c1-14-8-15(2)22(16(3)9-14)23-12-21(25)24-7-6-17-10-19(26-4)20(27-5)11-18(17)13-24/h8-11,23H,6-7,12-13H2,1-5H3
InChIKeyKRGBBEGBIHGEEZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.63
Rot. Bonds5

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone (PubChem CID 109005444) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
PubChem CID109005444
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNc1c(C)cc(C)cc1C)CC2
InChIInChI=1S/C22H28N2O3/c1-14-8-15(2)22(16(3)9-14)23-12-21(25)24-7-6-17-10-19(26-4)20(27-5)11-18(17)13-24/h8-11,23H,6-7,12-13H2,1-5H3
InChIKeyKRGBBEGBIHGEEZ-UHFFFAOYSA-N
XLogP3.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 108986315
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)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 51323220
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
N-(2-chloro-4,6-dimethylphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108990632
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
CID 109005463
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone (CID 109005444) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone is COc1cc2c(cc1OC)CN(C(=O)CNc1c(C)cc(C)cc1C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone?
The InChIKey is KRGBBEGBIHGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14-8-15(2)22(16(3)9-14)23-12-21(25)24-7-6-17-10-19(26-4)20(27-5)11-18(17)13-24/h8-11,23H,6-7,12-13H2,1-5H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone is sourced from PubChem (CID 109005444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).