(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

C21H22N2O6S — CID 51668874

IUPAC(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O6S/c1-21-12-16(15-4-2-3-5-17(15)29-21)18(20(25)26)19(24)23(21)11-10-13-6-8-14(9-7-13)30(22,27)28/h2-9,16,18H,10-12H2,1H3,(H,25,26)(H2,22,27,28)/t16-,18-,21-/m0/s1
InChIKeyRVWRTFMKECWWMR-MDKPJZGXSA-N
MW430.48 g/mol
LogP1.70
Rot. Bonds5

About (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid

(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (PubChem CID 51668874) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
PubChem CID51668874
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O6S/c1-21-12-16(15-4-2-3-5-17(15)29-21)18(20(25)26)19(24)23(21)11-10-13-6-8-14(9-7-13)30(22,27)28/h2-9,16,18H,10-12H2,1H3,(H,25,26)(H2,22,27,28)/t16-,18-,21-/m0/s1
InChIKeyRVWRTFMKECWWMR-MDKPJZGXSA-N
XLogP1.70
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 7425440
(1R,9R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125432036
(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9S,12S)-10-(2-methoxyethyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 7263628
(1R,9R,12S)-9-methyl-11-oxo-10-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428591
10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 127254476
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429736
9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 3239988
(1R,9R,12R)-10-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427921
(1R,9S,12S)-10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 99643225

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid (CID 51668874) is (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
The InChIKey is RVWRTFMKECWWMR-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-21-12-16(15-4-2-3-5-17(15)29-21)18(20(25)26)19(24)23(21)11-10-13-6-8-14(9-7-13)30(22,27)28/h2-9,16,18H,10-12H2,1H3,(H,25,26)(H2,22,27,28)/t16-,18-,21-/m0/s1.
What are the key properties of (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid?
(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 51668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).