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

• ChemBase ID: 196487
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c(OCC)cccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCOc1ccccc1/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O3/c1-2-30-21-10-6-3-7-15(21)12-24-27-14-22(28)26-13-19-17(11-20(26)23(27)29)16-8-4-5-9-18(16)25-19/h3-10,12,20,25H,2,11,13-14H2,1H3/b24-12+/t20-/m0/s1
• InChIKey: UDOULCUPLSIUML-VWXZLZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-ethoxyphenyl)methylidene]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)-6-[(E)-[(2-ethoxyphenyl)methylidene]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: 164252397
• PubChem CID: 9560531

CALCULATED PROPERTIES

• Acid pKa: 15.228502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.346554
• LogD (pH = 7.4): 2.3465757
• Log P: 2.346576
• Molar Refractivity: 113.4461 cm^3
• Polarizability: 44.044304 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds