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

• ChemBase ID: 195759
• Molecular Formular: C29H33N3O2
• Molecular Mass: 455.59122
• Monoisotopic Mass: 455.25727731
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H33N3O2/c1-18(2)19-12-14-20(15-13-19)28-27-23(22-10-6-7-11-24(22)30-27)16-25-29(34)31(17-26(33)32(25)28)21-8-4-3-5-9-21/h6-7,10-15,18,21,25,28,30H,3-5,8-9,16-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: MEJVUOGWNAXCDY-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2-[4-(propan-2-yl)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-cyclohexyl-2-(4-isopropylphenyl)-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: 164251669
• PubChem CID: 16398647

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0603867
• LogD (pH = 7.4): 5.0603867
• Log P: 5.0603867
• Molar Refractivity: 133.5197 cm^3
• Polarizability: 52.91794 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds