(8S)-6-cyclopentyl-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: 202669
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)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)C1CCCC1
• InChI: InChI=1S/C29H33N3O4/c1-17(2)36-24-13-12-18(14-25(24)35-3)28-27-21(20-10-6-7-11-22(20)30-27)15-23-29(34)31(16-26(33)32(23)28)19-8-4-5-9-19/h6-7,10-14,17,19,23,28,30H,4-5,8-9,15-16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: JZZMVWFHXBJSRA-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-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-cyclopentyl-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: 164258579
• PubChem CID: 16400290

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.828849
• LogD (pH = 7.4): 3.828849
• Log P: 3.828849
• Molar Refractivity: 136.8217 cm^3
• Polarizability: 54.32107 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