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

• ChemBase ID: 208357
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC(C)C)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCOC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-18(2)35-15-9-14-30-17-24(32)31-16-21(19-10-6-8-13-23(19)34-4)25-20-11-5-7-12-22(20)29-26(25)28(31,3)27(30)33/h5-8,10-13,18,21,29H,9,14-17H2,1-4H3/t21?,28-/m0/s1
• InChIKey: AECNFRQRGCYHSB-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4-[3-(propan-2-yloxy)propyl]-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-isopropoxypropyl)-9-(2-methoxyphenyl)-2-methyl-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: 164264267
• PubChem CID: 16402206

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7921052
• LogD (pH = 7.4): 2.7921052
• Log P: 2.7921052
• Molar Refractivity: 134.8513 cm^3
• Polarizability: 53.225315 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds