methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate

C20H23NO5S — CID 101128452

IUPACmethyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@H]1CC(C)=C(C)C2
InChIInChI=1S/C20H23NO5S/c1-13-5-7-16(8-6-13)27(24,25)21-10-9-20(19(23)26-4)12-15(3)14(2)11-17(20)18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1
InChIKeyCKMZYOXBADEMRY-YLJYHZDGSA-N
MW389.47 g/mol
LogP2.95
Rot. Bonds3

About methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate

methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate (PubChem CID 101128452) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
PubChem CID101128452
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@H]1CC(C)=C(C)C2
InChIInChI=1S/C20H23NO5S/c1-13-5-7-16(8-6-13)27(24,25)21-10-9-20(19(23)26-4)12-15(3)14(2)11-17(20)18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1
InChIKeyCKMZYOXBADEMRY-YLJYHZDGSA-N
XLogP2.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
CID 101128455
methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
CID 101363021
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
CID 177217711
methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
CID 164665972
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate (CID 101128452) is methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate is COC(=O)[C@@]12C=CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The InChIKey is CKMZYOXBADEMRY-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-5-7-16(8-6-13)27(24,25)21-10-9-20(19(23)26-4)12-15(3)14(2)11-17(20)18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate is sourced from PubChem (CID 101128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).