(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H31N3O3 — CID 112832385

IUPAC(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cnn(C(C)(C)C)c1C)CC2
InChIInChI=1S/C26H31N3O3/c1-17-21(16-27-29(17)26(2,3)4)25(30)28-13-12-19-14-22(31-5)23(32-6)15-20(19)24(28)18-10-8-7-9-11-18/h7-11,14-16,24H,12-13H2,1-6H3
InChIKeyUAWYLGFYAXTHBK-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.75
Rot. Bonds4

About (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 112832385) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID112832385
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cnn(C(C)(C)C)c1C)CC2
InChIInChI=1S/C26H31N3O3/c1-17-21(16-27-29(17)26(2,3)4)25(30)28-13-12-19-14-22(31-5)23(32-6)15-20(19)24(28)18-10-8-7-9-11-18/h7-11,14-16,24H,12-13H2,1-6H3
InChIKeyUAWYLGFYAXTHBK-UHFFFAOYSA-N
XLogP4.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 24685658
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41156548
[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331170
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
CID 24685630
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 112832385) is (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cnn(C(C)(C)C)c1C)CC2.
What is the InChIKey of (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UAWYLGFYAXTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-21(16-27-29(17)26(2,3)4)25(30)28-13-12-19-14-22(31-5)23(32-6)15-20(19)24(28)18-10-8-7-9-11-18/h7-11,14-16,24H,12-13H2,1-6H3.
What are the key properties of (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 433.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 112832385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).