(8S)-6-[(E)-[(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: 198276
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1cc(OC)ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cccc(c1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O3/c1-29-15-6-4-5-14(9-15)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-7-2-3-8-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m0/s1
• InChIKey: LTZHDZWTWWGHCX-BLXMRYOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(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: (8S)-6-[(E)-[(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: 164254186
• PubChem CID: 9560453

CALCULATED PROPERTIES

• Acid pKa: 15.228612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9897211
• LogD (pH = 7.4): 1.9897674
• Log P: 1.989768
• Molar Refractivity: 108.6975 cm^3
• Polarizability: 42.200775 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds