(8S)-6-(prop-2-en-1-yl)-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: 198188
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N12[C@H](C(=O)N(CC2=O)CC=C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N3O2/c1-4-13-28-15-23(30)29-22(26(28)31)14-20-19-7-5-6-8-21(19)27-24(20)25(29)18-11-9-17(10-12-18)16(2)3/h4-12,16,22,25,27H,1,13-15H2,2-3H3/t22-,25?/m0/s1
• InChIKey: IYAOGRVLVMBETK-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(prop-2-en-1-yl)-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)-2-(4-isopropylphenyl)-6-(prop-2-en-1-yl)-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: 164254098
• PubChem CID: 16399122

CALCULATED PROPERTIES

• Acid pKa: 15.169934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9923658
• LogD (pH = 7.4): 3.9923658
• Log P: 3.9923658
• Molar Refractivity: 121.6682 cm^3
• Polarizability: 47.88145 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds