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

C20H28N4O3 — CID 119125918

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNCc1cnn(C)c1)CC2
InChIInChI=1S/C20H28N4O3/c1-23-13-15(12-22-23)11-21-7-4-5-20(25)24-8-6-16-9-18(26-2)19(27-3)10-17(16)14-24/h9-10,12-13,21H,4-8,11,14H2,1-3H3
InChIKeyULLCOJQGEGJGLV-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.89
Rot. Bonds8

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one (PubChem CID 119125918) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
PubChem CID119125918
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNCc1cnn(C)c1)CC2
InChIInChI=1S/C20H28N4O3/c1-23-13-15(12-22-23)11-21-7-4-5-20(25)24-8-6-16-9-18(26-2)19(27-3)10-17(16)14-24/h9-10,12-13,21H,4-8,11,14H2,1-3H3
InChIKeyULLCOJQGEGJGLV-UHFFFAOYSA-N
XLogP1.89
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
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)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
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)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469867
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
CID 10435447
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazine-2-carboxamide
CID 47782259

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one (CID 119125918) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCCNCc1cnn(C)c1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one?
The InChIKey is ULLCOJQGEGJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-23-13-15(12-22-23)11-21-7-4-5-20(25)24-8-6-16-9-18(26-2)19(27-3)10-17(16)14-24/h9-10,12-13,21H,4-8,11,14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one has a molecular weight of 372.47 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one is sourced from PubChem (CID 119125918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).