(2S)-9-(4-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210912
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(C)C)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(C)C
• InChI: InChI=1S/C26H29N3O3/c1-16(2)13-28-15-22(30)29-14-20(17-9-11-18(32-4)12-10-17)23-19-7-5-6-8-21(19)27-24(23)26(29,3)25(28)31/h5-12,16,20,27H,13-15H2,1-4H3/t20?,26-/m0/s1
• InChIKey: QHAKCBXNRUCPEX-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266822
• PubChem CID: 16403552

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2500412
• LogD (pH = 7.4): 3.2500412
• Log P: 3.2500412
• Molar Refractivity: 123.5192 cm^3
• Polarizability: 48.85587 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds