(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 210894
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C30H37N3O4/c1-18(2)13-14-32-17-26(34)33-16-22(20-11-12-24(37-19(3)4)25(15-20)36-6)27-21-9-7-8-10-23(21)31-28(27)30(33,5)29(32)35/h7-12,15,18-19,22,31H,13-14,16-17H2,1-6H3/t22?,30-/m0/s1
• InChIKey: KRQNFMLSSDAKPE-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-(4-isopropoxy-3-methoxyphenyl)-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: 164266804
• PubChem CID: 16403541

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.232368
• LogD (pH = 7.4): 4.232368
• Log P: 4.232368
• Molar Refractivity: 143.8278 cm^3
• Polarizability: 56.895885 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds