benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate

C25H27NO7S — CID 15309455

IUPACbenzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
SMILESCO[C@H]1CC(=O)C[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO7S/c1-17-8-10-21(11-9-17)34(30,31)26-13-12-19-14-20(27)15-22(32-2)25(19,23(26)28)24(29)33-16-18-6-4-3-5-7-18/h3-11,19,22H,12-16H2,1-2H3/t19-,22+,25+/m1/s1
InChIKeyDKJWLWACRCEIPB-WPWBMXPQSA-N
MW485.56 g/mol
LogP2.64
Rot. Bonds6

About benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate

benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate (PubChem CID 15309455) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
PubChem CID15309455
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Namebenzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
SMILESCO[C@H]1CC(=O)C[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO7S/c1-17-8-10-21(11-9-17)34(30,31)26-13-12-19-14-20(27)15-22(32-2)25(19,23(26)28)24(29)33-16-18-6-4-3-5-7-18/h3-11,19,22H,12-16H2,1-2H3/t19-,22+,25+/m1/s1
InChIKeyDKJWLWACRCEIPB-WPWBMXPQSA-N
XLogP2.64
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one
CID 139218034
benzyl 2-((3R,4aS,8aS)-1-oxo-2-tosyldecahydroisoquinolin-3-yl)acetate
CID 177823735
benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 11134188
benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309461
benzyl (4aS,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309469
benzyl (4aS,8S,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309475
benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate
CID 10907043
benzyl (4aR,8R,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15309456
benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 15309457
8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate
CID 15309458
benzyl (4aS,8R,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309462
benzyl (4aS,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309470

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?
The IUPAC name of benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate (CID 15309455) is benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?
The canonical SMILES for benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate is CO[C@H]1CC(=O)C[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?
The InChIKey is DKJWLWACRCEIPB-WPWBMXPQSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-17-8-10-21(11-9-17)34(30,31)26-13-12-19-14-20(27)15-22(32-2)25(19,23(26)28)24(29)33-16-18-6-4-3-5-7-18/h3-11,19,22H,12-16H2,1-2H3/t19-,22+,25+/m1/s1.
What are the key properties of benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?
benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 15309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).