(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone

C26H29N3O5S — CID 51662478

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n1)CC2
InChIInChI=1S/C26H29N3O5S/c1-17-4-6-18(7-5-17)23-14-22(27-29(23)21-9-11-35(31,32)16-21)26(30)28-10-8-19-12-24(33-2)25(34-3)13-20(19)15-28/h4-7,12-14,21H,8-11,15-16H2,1-3H3/t21-/m1/s1
InChIKeyHTLFFQKKRGAFBD-OAQYLSRUSA-N
MW495.60 g/mol
LogP3.43
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone (PubChem CID 51662478) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
PubChem CID51662478
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n1)CC2
InChIInChI=1S/C26H29N3O5S/c1-17-4-6-18(7-5-17)23-14-22(27-29(23)21-9-11-35(31,32)16-21)26(30)28-10-8-19-12-24(33-2)25(34-3)13-20(19)15-28/h4-7,12-14,21H,8-11,15-16H2,1-3H3/t21-/m1/s1
InChIKeyHTLFFQKKRGAFBD-OAQYLSRUSA-N
XLogP3.43
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone with MolForge

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Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 94104533
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21008616
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone (CID 51662478) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone?
The InChIKey is HTLFFQKKRGAFBD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17-4-6-18(7-5-17)23-14-22(27-29(23)21-9-11-35(31,32)16-21)26(30)28-10-8-19-12-24(33-2)25(34-3)13-20(19)15-28/h4-7,12-14,21H,8-11,15-16H2,1-3H3/t21-/m1/s1.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone has a molecular weight of 495.60 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 51662478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).