benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C25H27NO5S — CID 11134188

IUPACbenzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC1=CC[C@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)CC[C@@H]2C1
InChIInChI=1S/C25H27NO5S/c1-18-8-10-22(11-9-18)32(29,30)26-15-13-21-16-19(2)12-14-25(21,23(26)27)24(28)31-17-20-6-4-3-5-7-20/h3-12,21H,13-17H2,1-2H3/t21-,25-/m1/s1
InChIKeyGPPMBDTWYFWGTR-PXDATVDWSA-N
MW453.56 g/mol
LogP4.00
Rot. Bonds5

About benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 11134188) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID11134188
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namebenzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC1=CC[C@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)CC[C@@H]2C1
InChIInChI=1S/C25H27NO5S/c1-18-8-10-22(11-9-18)32(29,30)26-15-13-21-16-19(2)12-14-25(21,23(26)27)24(28)31-17-20-6-4-3-5-7-20/h3-12,21H,13-17H2,1-2H3/t21-,25-/m1/s1
InChIKeyGPPMBDTWYFWGTR-PXDATVDWSA-N
XLogP4.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
Allyl 3-methyl-2-oxo-1-tosylpiperidine-3-carboxylate
CID 53495103
Benzyl 3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylate
CID 3019452
benzyl (3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
CID 93483009
benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate
CID 162401505
Benzyl 3-(1-tosylpiperidin-4-yl)propanoate
CID 166448326
benzyl 2-((3R,4aS,7aS)-1-oxo-2-tosyloctahydro-1H-cyclopenta[c]pyridin-3-yl)acetate
CID 177823734
benzyl 2-((3R,4aS,8aS)-1-oxo-2-tosyldecahydroisoquinolin-3-yl)acetate
CID 177823735
(2-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659301
(4-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659326
(3-Fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659353
(4-Methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659409

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 11134188) is benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is CC1=CC[C@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)CC[C@@H]2C1.
What is the InChIKey of benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is GPPMBDTWYFWGTR-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-18-8-10-22(11-9-18)32(29,30)26-15-13-21-16-19(2)12-14-25(21,23(26)27)24(28)31-17-20-6-4-3-5-7-20/h3-12,21H,13-17H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 11134188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).