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

C23H25N3O3 — CID 38209655

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C23H25N3O3/c1-28-21-12-18-10-11-25(16-19(18)13-22(21)29-2)23(27)9-8-17-14-24-26(15-17)20-6-4-3-5-7-20/h3-7,12-15H,8-11,16H2,1-2H3
InChIKeyHGJDOJMOELCWCA-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.41
Rot. Bonds6

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 38209655) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID38209655
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C23H25N3O3/c1-28-21-12-18-10-11-25(16-19(18)13-22(21)29-2)23(27)9-8-17-14-24-26(15-17)20-6-4-3-5-7-20/h3-7,12-15H,8-11,16H2,1-2H3
InChIKeyHGJDOJMOELCWCA-UHFFFAOYSA-N
XLogP3.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268761
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-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 18152603
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
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
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)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
CID 71826271
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022260
N-(4,5-dimethoxy-2-methylphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466633

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 38209655) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCc1cnn(-c3ccccc3)c1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is HGJDOJMOELCWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-21-12-18-10-11-25(16-19(18)13-22(21)29-2)23(27)9-8-17-14-24-26(15-17)20-6-4-3-5-7-20/h3-7,12-15H,8-11,16H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 391.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 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)-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 38209655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).