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

• ChemBase ID: 197084
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2ccccc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H22N4O2/c1-23(2)21-17(16-10-6-7-11-18(16)25-21)12-19-22(29)26(14-20(28)27(19)23)24-13-15-8-4-3-5-9-15/h3-11,13,19,25H,12,14H2,1-2H3/b24-13+/t19-/m0/s1
• InChIKey: CDICYVBNWWGXGO-BBMHEYIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-(phenylmethylidene)amino]-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)-2,2-dimethyl-6-[(E)-(phenylmethylidene)amino]-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: 164252994
• PubChem CID: 9560440

CALCULATED PROPERTIES

• Acid pKa: 15.111935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8444955
• LogD (pH = 7.4): 2.8445897
• Log P: 2.844591
• Molar Refractivity: 111.2913 cm^3
• Polarizability: 43.37465 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds