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

• ChemBase ID: 210780
• Molecular Formular: C31H39N3O4
• Molecular Mass: 517.65906
• Monoisotopic Mass: 517.29405674
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C31H39N3O4/c1-6-16-38-25-13-12-21(17-26(25)37-7-2)23-18-34-27(35)19-33(15-14-20(3)4)30(36)31(34,5)29-28(23)22-10-8-9-11-24(22)32-29/h8-13,17,20,23,32H,6-7,14-16,18-19H2,1-5H3/t23?,31-/m0/s1
• InChIKey: KPXPMJRVODFDOJ-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-methylbutyl)-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-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-methylbutyl)-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: 164266690
• PubChem CID: 16403486

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.695123
• LogD (pH = 7.4): 4.695123
• Log P: 4.695123
• Molar Refractivity: 148.6816 cm^3
• Polarizability: 58.73934 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds