(15S)-13-[(4-methoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 192446
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H23N3O3/c1-23(2)20-17(16-6-4-5-7-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-8-10-15(29-3)11-9-14/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1
• InChIKey: ZTKRHVRDOBGROC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-[(4-methoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-[(4-methoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164248356
• PubChem CID: 1776583

CALCULATED PROPERTIES

• Acid pKa: 14.680541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2561662
• LogD (pH = 7.4): 3.2561662
• Log P: 3.2561662
• Molar Refractivity: 109.6038 cm^3
• Polarizability: 43.325706 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds