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

C30H33N3O3S — CID 91058048

IUPAC2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cncnc4)cc3)C2)cc1
InChIInChI=1S/C30H33N3O3S/c1-29(2,3)25-8-10-28(11-9-25)37(35,36)33-15-13-26-16-27(34)12-14-30(26,20-33)17-22-4-6-23(7-5-22)24-18-31-21-32-19-24/h4-11,13,18-19,21H,12,14-17,20H2,1-3H3
InChIKeyDFPFWZIINBGNNA-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.35
Rot. Bonds5

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

2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 91058048) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID91058048
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cncnc4)cc3)C2)cc1
InChIInChI=1S/C30H33N3O3S/c1-29(2,3)25-8-10-28(11-9-25)37(35,36)33-15-13-26-16-27(34)12-14-30(26,20-33)17-22-4-6-23(7-5-22)24-18-31-21-32-19-24/h4-11,13,18-19,21H,12,14-17,20H2,1-3H3
InChIKeyDFPFWZIINBGNNA-UHFFFAOYSA-N
XLogP5.35
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 91058048) is 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is CC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CCC3(Cc3ccc(-c4cncnc4)cc3)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is DFPFWZIINBGNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-29(2,3)25-8-10-28(11-9-25)37(35,36)33-15-13-26-16-27(34)12-14-30(26,20-33)17-22-4-6-23(7-5-22)24-18-31-21-32-19-24/h4-11,13,18-19,21H,12,14-17,20H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 515.68 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91058048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).