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

C19H21NO7S — CID 139090340

IUPACmethyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1CC(=O)C[C@@H]2OC
InChIInChI=1S/C19H21NO7S/c1-12-4-6-14(7-5-12)28(24,25)20-15-10-13(21)11-16(26-2)19(15,18(23)27-3)9-8-17(20)22/h4-9,15-16H,10-11H2,1-3H3/t15-,16+,19+/m1/s1
InChIKeySBJBYYIUHQNLFO-GJYPPUQNSA-N
MW407.44 g/mol
LogP0.99
Rot. Bonds4

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

methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate (PubChem CID 139090340) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate
PubChem CID139090340
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Namemethyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1CC(=O)C[C@@H]2OC
InChIInChI=1S/C19H21NO7S/c1-12-4-6-14(7-5-12)28(24,25)20-15-10-13(21)11-16(26-2)19(15,18(23)27-3)9-8-17(20)22/h4-9,15-16H,10-11H2,1-3H3/t15-,16+,19+/m1/s1
InChIKeySBJBYYIUHQNLFO-GJYPPUQNSA-N
XLogP0.99
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate (CID 139090340) is methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1CC(=O)C[C@@H]2OC.
What is the InChIKey of methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate?
The InChIKey is SBJBYYIUHQNLFO-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-12-4-6-14(7-5-12)28(24,25)20-15-10-13(21)11-16(26-2)19(15,18(23)27-3)9-8-17(20)22/h4-9,15-16H,10-11H2,1-3H3/t15-,16+,19+/m1/s1.
What are the key properties of methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate?
methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 139090340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).