(2S)-4,8-bis(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209380
• Molecular Formular: C28H25N3O4
• Molecular Mass: 467.5158
• Monoisotopic Mass: 467.1845063
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OC)cccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C28H25N3O4/c1-28-25-24(18-11-4-6-12-20(18)29-25)19(17-10-5-8-14-22(17)34-2)16-30(28)27(33)31(26(28)32)21-13-7-9-15-23(21)35-3/h4-15,19,29H,16H2,1-3H3/t19?,28-/m0/s1
• InChIKey: BCJBLXDLMNBUDU-JEBGQCBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4,8-bis(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4,8-bis(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164265290
• PubChem CID: 16402750

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2663713
• LogD (pH = 7.4): 4.2663713
• Log P: 4.2663713
• Molar Refractivity: 131.4549 cm^3
• Polarizability: 51.738052 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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