[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

C21H22N4O3 — CID 95803394

IUPAC[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccnn1C)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H22N4O3/c1-24-17(6-9-23-24)20-16-12-19(28-3)18(27-2)11-14(16)7-10-25(20)21(26)15-5-4-8-22-13-15/h4-6,8-9,11-13,20H,7,10H2,1-3H3/t20-/m0/s1
InChIKeySQAWTKXTUUPJEJ-FQEVSTJZSA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds4

About [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (PubChem CID 95803394) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
PubChem CID95803394
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccnn1C)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H22N4O3/c1-24-17(6-9-23-24)20-16-12-19(28-3)18(27-2)11-14(16)7-10-25(20)21(26)15-5-4-8-22-13-15/h4-6,8-9,11-13,20H,7,10H2,1-3H3/t20-/m0/s1
InChIKeySQAWTKXTUUPJEJ-FQEVSTJZSA-N
XLogP2.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110223198
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95803383
(6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-pyrazol-5-yl)methanone
CID 86286576
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(1R)-6,7-dimethoxy-1-phenyl-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40792766
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
CID 92773137
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (CID 95803394) is [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is COc1cc2c(cc1OC)[C@@H](c1ccnn1C)N(C(=O)c1cccnc1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is SQAWTKXTUUPJEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-17(6-9-23-24)20-16-12-19(28-3)18(27-2)11-14(16)7-10-25(20)21(26)15-5-4-8-22-13-15/h4-6,8-9,11-13,20H,7,10H2,1-3H3/t20-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 378.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 95803394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).