(8R)-6-[(E)-[(4-hydroxy-3-methoxyphenyl)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: 197887
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc(c(cc1)O)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@@H](C2=O)Cc2c(C3)[nH]c3c2cccc3)ccc1O
• InChI: InChI=1S/C22H20N4O4/c1-30-20-8-13(6-7-19(20)27)10-23-26-12-21(28)25-11-17-15(9-18(25)22(26)29)14-4-2-3-5-16(14)24-17/h2-8,10,18,24,27H,9,11-12H2,1H3/b23-10+/t18-/m1/s1
• InChIKey: QAPFCSBTBKGCFB-ZICLHRSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(4-hydroxy-3-methoxyphenyl)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)-[(4-hydroxy-3-methoxyphenyl)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: 164253797
• PubChem CID: 16399057

CALCULATED PROPERTIES

• Acid pKa: 9.585944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6861264
• LogD (pH = 7.4): 1.6834006
• Log P: 1.6862026
• Molar Refractivity: 110.6784 cm^3
• Polarizability: 42.811684 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds