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

• ChemBase ID: 197949
• Molecular Formular: C26H22N4O2
• Molecular Mass: 422.47848
• Monoisotopic Mass: 422.17427596
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccncc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(Cc2ccncc2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H22N4O2/c31-23-16-29(15-17-10-12-27-13-11-17)26(32)22-14-20-19-8-4-5-9-21(19)28-24(20)25(30(22)23)18-6-2-1-3-7-18/h1-13,22,25,28H,14-16H2/t22-,25?/m0/s1
• InChIKey: PSQRHEOLMCGTGS-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-(pyridin-4-ylmethyl)-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-phenyl-6-(pyridin-4-ylmethyl)-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: 164253859
• PubChem CID: 16399073

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4133081
• LogD (pH = 7.4): 2.521288
• Log P: 2.5229075
• Molar Refractivity: 120.7704 cm^3
• Polarizability: 47.67219 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds