(8S)-6-cyclohexyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199782
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C27H29N3O3/c1-33-19-11-7-8-17(14-19)26-25-21(20-12-5-6-13-22(20)28-25)15-23-27(32)29(16-24(31)30(23)26)18-9-3-2-4-10-18/h5-8,11-14,18,23,26,28H,2-4,9-10,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: KOBGQMNALPPRKQ-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2-(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
• IUPAC Traditional name: (8S)-6-cyclohexyl-2-(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: 164255692
• PubChem CID: 16399479

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.657706
• LogD (pH = 7.4): 3.657706
• Log P: 3.657706
• Molar Refractivity: 125.7921 cm^3
• Polarizability: 49.966297 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds