2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

C29H33N3O3S — CID 91598867

IUPAC2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cn[nH]c4)cc3)C2)cc1
InChIInChI=1S/C29H33N3O3S/c1-28(2,3)24-8-10-27(11-9-24)36(34,35)32-15-13-25-16-26(33)12-14-29(25,20-32)17-21-4-6-22(7-5-21)23-18-30-31-19-23/h4-11,13,18-19H,12,14-17,20H2,1-3H3,(H,30,31)
InChIKeyVJHBBJVIOIQCRP-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.29
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 91598867) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID91598867
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cn[nH]c4)cc3)C2)cc1
InChIInChI=1S/C29H33N3O3S/c1-28(2,3)24-8-10-27(11-9-24)36(34,35)32-15-13-25-16-26(33)12-14-29(25,20-32)17-21-4-6-22(7-5-21)23-18-30-31-19-23/h4-11,13,18-19H,12,14-17,20H2,1-3H3,(H,30,31)
InChIKeyVJHBBJVIOIQCRP-UHFFFAOYSA-N
XLogP5.29
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 91598867) is 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is CC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cn[nH]c4)cc3)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is VJHBBJVIOIQCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-28(2,3)24-8-10-27(11-9-24)36(34,35)32-15-13-25-16-26(33)12-14-29(25,20-32)17-21-4-6-22(7-5-21)23-18-30-31-19-23/h4-11,13,18-19H,12,14-17,20H2,1-3H3,(H,30,31).
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 503.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91598867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).