(2S)-9-(4-ethylphenyl)-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: 208057
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC(C)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCOC(C)C
• InChI: InChI=1S/C29H35N3O3/c1-5-20-11-13-21(14-12-20)23-17-32-25(33)18-31(15-8-16-35-19(2)3)28(34)29(32,4)27-26(23)22-9-6-7-10-24(22)30-27/h6-7,9-14,19,23,30H,5,8,15-18H2,1-4H3/t23?,29-/m0/s1
• InChIKey: RPQGFBGQWBQXFJ-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-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)-9-(4-ethylphenyl)-4-(3-isopropoxypropyl)-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: 164263967
• PubChem CID: 16402058

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9077666
• LogD (pH = 7.4): 3.9077666
• Log P: 3.9077666
• Molar Refractivity: 138.0303 cm^3
• Polarizability: 54.326324 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds