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

• ChemBase ID: 208500
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C30H37N3O4/c1-6-7-10-15-32-18-26(34)33-17-22(20-13-14-24(37-19(2)3)25(16-20)36-5)27-21-11-8-9-12-23(21)31-28(27)30(33,4)29(32)35/h8-9,11-14,16,19,22,31H,6-7,10,15,17-18H2,1-5H3/t22?,30-/m0/s1
• InChIKey: ZSNLWGIXSDTRDZ-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-pentyl-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-isopropoxy-3-methoxyphenyl)-2-methyl-4-pentyl-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: 164264410
• PubChem CID: 16402278

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3899174
• LogD (pH = 7.4): 4.3899174
• Log P: 4.3899174
• Molar Refractivity: 143.8802 cm^3
• Polarizability: 56.895885 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds