(8R)-6-[(E)-[(2,5-dimethoxyphenyl)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: 196064
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1c(ccc(c1)OC)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1ccc(cc1/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)OC
• InChI: InChI=1S/C23H22N4O4/c1-30-15-7-8-21(31-2)14(9-15)11-24-27-13-22(28)26-12-19-17(10-20(26)23(27)29)16-5-3-4-6-18(16)25-19/h3-9,11,20,25H,10,12-13H2,1-2H3/b24-11+/t20-/m1/s1
• InChIKey: LSTRQYUAXOPSNQ-JVMMHGLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(2,5-dimethoxyphenyl)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: (8R)-6-[(E)-[(2,5-dimethoxyphenyl)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: 164251974
• PubChem CID: 6876001

CALCULATED PROPERTIES

• Acid pKa: 15.228497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8320848
• LogD (pH = 7.4): 1.8320966
• Log P: 1.8320967
• Molar Refractivity: 115.1607 cm^3
• Polarizability: 44.722546 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds