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

• ChemBase ID: 203163
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-16(2)14-30-15-25(32)31-22(28(30)33)13-20-19-8-6-7-9-21(19)29-26(20)27(31)18-10-11-23(35-17(3)4)24(12-18)34-5/h6-12,16-17,22,27,29H,13-15H2,1-5H3/t22-,27?/m0/s1
• InChIKey: WFFLSZLDOYIXSH-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(2-methylpropyl)-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)-2-(4-isopropoxy-3-methoxyphenyl)-6-(2-methylpropyl)-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: 164259073
• PubChem CID: 16400571

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7184505
• LogD (pH = 7.4): 3.7184505
• Log P: 3.7184505
• Molar Refractivity: 134.1527 cm^3
• Polarizability: 53.208855 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds