1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one

C22H28N2O3 — CID 109031194

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCNc1c(C)cccc1C)CC2
InChIInChI=1S/C22H28N2O3/c1-15-6-5-7-16(2)22(15)23-10-8-21(25)24-11-9-17-12-19(26-3)20(27-4)13-18(17)14-24/h5-7,12-13,23H,8-11,14H2,1-4H3
InChIKeyAWLNZSLWZIFQEN-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.71
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one (PubChem CID 109031194) 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)-3-(2,6-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
PubChem CID109031194
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCNc1c(C)cccc1C)CC2
InChIInChI=1S/C22H28N2O3/c1-15-6-5-7-16(2)22(15)23-10-8-21(25)24-11-9-17-12-19(26-3)20(27-4)13-18(17)14-24/h5-7,12-13,23H,8-11,14H2,1-4H3
InChIKeyAWLNZSLWZIFQEN-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one with MolForge

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Related Compounds

N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
CID 119125906
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
CID 109031201
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109031238
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
CID 42708982
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one (CID 109031194) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCNc1c(C)cccc1C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one?
The InChIKey is AWLNZSLWZIFQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-6-5-7-16(2)22(15)23-10-8-21(25)24-11-9-17-12-19(26-3)20(27-4)13-18(17)14-24/h5-7,12-13,23H,8-11,14H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.71, 6 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)-3-(2,6-dimethylanilino)propan-1-one is sourced from PubChem (CID 109031194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).