(15S)-12-(4-methoxyphenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 195304
• Molecular Formular: C28H26N4O3
• Molecular Mass: 466.53104
• Monoisotopic Mass: 466.20049071
• SMILES: N1(C(=O)[C@H]2N(C1c1ccc(cc1)OC)Cc1c(C2)c2c([nH]1)cccc2)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(/N=C/c2ccc(cc2)OC)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C28H26N4O3/c1-34-20-11-7-18(8-12-20)16-29-32-27(19-9-13-21(35-2)14-10-19)31-17-25-23(15-26(31)28(32)33)22-5-3-4-6-24(22)30-25/h3-14,16,26-27,30H,15,17H2,1-2H3/b29-16+/t26-,27?/m0/s1
• InChIKey: AJLYEKAIOMKNBY-WRIYVKGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-12-(4-methoxyphenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: (15S)-12-(4-methoxyphenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164251214
• PubChem CID: 16398550

CALCULATED PROPERTIES

• Acid pKa: 15.3673315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.782638
• LogD (pH = 7.4): 4.7826986
• Log P: 4.7826996
• Molar Refractivity: 134.8298 cm^3
• Polarizability: 52.80166 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds