8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde

C27H31NO4S — CID 123704075

IUPAC8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)C(C=O)CC3(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/h4-12,15,18,21H,13-14,16-17,19H2,1-3H3
InChIKeyGJYRWDAUJFRVTP-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.32
Rot. Bonds5

About 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde

8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde (PubChem CID 123704075) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
PubChem CID123704075
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)C(C=O)CC3(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/h4-12,15,18,21H,13-14,16-17,19H2,1-3H3
InChIKeyGJYRWDAUJFRVTP-UHFFFAOYSA-N
XLogP4.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde with MolForge

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Related Compounds

(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one
CID 58333349
[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-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205
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
8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214126
2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117551

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde?
The IUPAC name of 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde (CID 123704075) is 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)C(C=O)CC3(Cc3ccccc3)C2)cc1.
What is the InChIKey of 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde?
The InChIKey is GJYRWDAUJFRVTP-UHFFFAOYSA-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/h4-12,15,18,21H,13-14,16-17,19H2,1-3H3.
What are the key properties of 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde?
8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde has a molecular weight of 465.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 123704075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).