ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-11-carboxylate

• ChemBase ID: 192439
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)OCC)N=Cc2c1cccc2)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1N=Cc1c2cccc1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C24H23N3O6/c1-4-33-24(30)21-19-18(20-15-8-6-5-7-13(15)12-25-27(20)21)22(28)26(23(19)29)16-10-9-14(31-2)11-17(16)32-3/h5-12,18-21H,4H2,1-3H3/t18-,19+,20+,21-/m0/s1
• InChIKey: DQTOHGRUQVGZIK-BQJUDKOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxylate
• IUPAC Traditional name: ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxylate

Database IDs

• PubChem SID: 164248349
• PubChem CID: 16397845

CALCULATED PROPERTIES

• Acid pKa: 11.548438
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7045457
• LogD (pH = 7.4): 1.7056992
• Log P: 1.7057449
• Molar Refractivity: 117.4228 cm^3
• Polarizability: 45.413754 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds