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

• ChemBase ID: 203357
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(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)C(C)C
• InChI: InChI=1S/C27H31N3O4/c1-15(2)29-14-24(31)30-21(27(29)32)13-19-18-8-6-7-9-20(18)28-25(19)26(30)17-10-11-22(34-16(3)4)23(12-17)33-5/h6-12,15-16,21,26,28H,13-14H2,1-5H3/t21-,26?/m0/s1
• InChIKey: WVTCFVMWLOOPDX-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(propan-2-yl)-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-isopropyl-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: 164259267
• PubChem CID: 16400690

CALCULATED PROPERTIES

• Acid pKa: 15.169903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2475302
• LogD (pH = 7.4): 3.2475302
• Log P: 3.2475302
• Molar Refractivity: 129.5759 cm^3
• Polarizability: 51.36611 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds