(8S)-6-cyclopentyl-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: 197056
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C28H31N3O2/c1-17(2)18-11-13-19(14-12-18)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(16-25(32)31(24)27)20-7-3-4-8-20/h5-6,9-14,17,20,24,27,29H,3-4,7-8,15-16H2,1-2H3/t24-,27?/m0/s1
• InChIKey: KTIRBLVXQUYOFW-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-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-cyclopentyl-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: 164252966
• PubChem CID: 16398901

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.615818
• LogD (pH = 7.4): 4.615818
• Log P: 4.615818
• Molar Refractivity: 128.9187 cm^3
• Polarizability: 51.07271 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds