methyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

• ChemBase ID: 226082
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O5/c1-30-22(29)14-8-10-15(11-9-14)23-19(26)13-25-17-6-3-2-5-16(17)20(27)24-12-4-7-18(24)21(25)28/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: UNQPSTOULMEAOD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate
• IUPAC Traditional name: methyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

Database IDs

• PubChem SID: 164281992
• PubChem CID: 71692061

CALCULATED PROPERTIES

• Acid pKa: 12.157218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6078594
• LogD (pH = 7.4): 1.6078521
• Log P: 1.6078596
• Molar Refractivity: 110.0231 cm^3
• Polarizability: 41.05665 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds