(8S)-6-butyl-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202727
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O4/c1-5-6-13-30-16-25(32)31-22(28(30)33)15-20-19-9-7-8-10-21(19)29-26(20)27(31)18-11-12-23(35-17(2)3)24(14-18)34-4/h7-12,14,17,22,27,29H,5-6,13,15-16H2,1-4H3/t22-,27?/m0/s1
• InChIKey: WVKWWLKOTGQDGT-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-butyl-2-(4-isopropoxy-3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258637
• PubChem CID: 16400320

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7980464
• LogD (pH = 7.4): 3.7980464
• Log P: 3.7980464
• Molar Refractivity: 134.2821 cm^3
• Polarizability: 53.208855 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