1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one

C24H32N2O3 — CID 119125906

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNCc1cccc(C)c1C)CC2
InChIInChI=1S/C24H32N2O3/c1-17-7-5-8-20(18(17)2)15-25-11-6-9-24(27)26-12-10-19-13-22(28-3)23(29-4)14-21(19)16-26/h5,7-8,13-14,25H,6,9-12,15-16H2,1-4H3
InChIKeyIBRCKCNQZYRUEQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.78
Rot. Bonds8

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one (PubChem CID 119125906) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
PubChem CID119125906
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNCc1cccc(C)c1C)CC2
InChIInChI=1S/C24H32N2O3/c1-17-7-5-8-20(18(17)2)15-25-11-6-9-24(27)26-12-10-19-13-22(28-3)23(29-4)14-21(19)16-26/h5,7-8,13-14,25H,6,9-12,15-16H2,1-4H3
InChIKeyIBRCKCNQZYRUEQ-UHFFFAOYSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one with MolForge

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Related Compounds

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)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
CID 119125918
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
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)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
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

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one (CID 119125906) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCCNCc1cccc(C)c1C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one?
The InChIKey is IBRCKCNQZYRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-17-7-5-8-20(18(17)2)15-25-11-6-9-24(27)26-12-10-19-13-22(28-3)23(29-4)14-21(19)16-26/h5,7-8,13-14,25H,6,9-12,15-16H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one has a molecular weight of 396.53 g/mol, XLogP of 3.78, 8 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)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one is sourced from PubChem (CID 119125906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).