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

• ChemBase ID: 208018
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)C)cccc3
• InChI: InChI=1S/C26H29N3O3/c1-17-9-11-18(12-10-17)20-15-29-22(30)16-28(13-6-14-32-3)25(31)26(29,2)24-23(20)19-7-4-5-8-21(19)27-24/h4-5,7-12,20,27H,6,13-16H2,1-3H3/t20?,26-/m0/s1
• InChIKey: MPBMZTAOQVLGGE-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-methoxypropyl)-2-methyl-9-(4-methylphenyl)-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)-4-(3-methoxypropyl)-2-methyl-9-(4-methylphenyl)-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: 164263928
• PubChem CID: 16402037

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.689815
• LogD (pH = 7.4): 2.689815
• Log P: 2.689815
• Molar Refractivity: 124.2619 cm^3
• Polarizability: 48.79466 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds