(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one

C27H31NO4S — CID 58333349

IUPAC(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)/C(=C\O)C[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H31NO4S/c1-26(2,3)22-9-11-24(12-10-22)33(31,32)28-14-13-23-15-25(30)21(18-29)17-27(23,19-28)16-20-7-5-4-6-8-20/h4-12,15,18,29H,13-14,16-17,19H2,1-3H3/b21-18-/t27-/m1/s1
InChIKeyOMUUYSVGVAHHRG-GQHPKTMLSA-N
MW465.62 g/mol
LogP4.95
Rot. Bonds4

About (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one

(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one (PubChem CID 58333349) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one.

Molecular Properties

Compound Name(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one
PubChem CID58333349
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)/C(=C\O)C[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H31NO4S/c1-26(2,3)22-9-11-24(12-10-22)33(31,32)28-14-13-23-15-25(30)21(18-29)17-27(23,19-28)16-20-7-5-4-6-8-20/h4-12,15,18,29H,13-14,16-17,19H2,1-3H3/b21-18-/t27-/m1/s1
InChIKeyOMUUYSVGVAHHRG-GQHPKTMLSA-N
XLogP4.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
CID 123704075
[8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-methoxy-1,3,4,8-tetrahydroisoquinolin-7-yl]methanimine
CID 143108732
5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline
CID 11591227
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11519645
(NZ)-N-[2-(benzenesulfonyl)-8a-benzyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 87494427
(6S,8aR)-8a-benzyl-6-methoxy-2-(4-prop-1-en-2-ylphenyl)sulfonyl-1,3,4,6,7,8-hexahydroisoquinoline
CID 89090269
6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096774
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91058048
1-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205
(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91549493
2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91598867

Frequently Asked Questions

What is the IUPAC name of (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one?
The IUPAC name of (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one (CID 58333349) is (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one.
What is the SMILES notation for (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one?
The canonical SMILES for (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)/C(=C\O)C[C@]3(Cc3ccccc3)C2)cc1.
What is the InChIKey of (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one?
The InChIKey is OMUUYSVGVAHHRG-GQHPKTMLSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-26(2,3)22-9-11-24(12-10-22)33(31,32)28-14-13-23-15-25(30)21(18-29)17-27(23,19-28)16-20-7-5-4-6-8-20/h4-12,15,18,29H,13-14,16-17,19H2,1-3H3/b21-18-/t27-/m1/s1.
What are the key properties of (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one?
(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one has a molecular weight of 465.62 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one is sourced from PubChem (CID 58333349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).