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

• ChemBase ID: 202638
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(C2CCCCCC2)C(=O)[C@H]2N1C(c1ccccc1C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N3O2/c1-18-10-6-7-13-20(18)27-26-22(21-14-8-9-15-23(21)29-26)16-24-28(33)30(17-25(32)31(24)27)19-11-4-2-3-5-12-19/h6-10,13-15,19,24,27,29H,2-5,11-12,16-17H2,1H3/t24-,27?/m0/s1
• InChIKey: RPGHJCQAGNWENJ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cycloheptyl-2-(2-methylphenyl)-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-cycloheptyl-2-(2-methylphenyl)-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: 164258548
• PubChem CID: 16400271

CALCULATED PROPERTIES

• Acid pKa: 15.169713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7733674
• LogD (pH = 7.4): 4.7733674
• Log P: 4.7733674
• Molar Refractivity: 128.9711 cm^3
• Polarizability: 51.074757 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds