(8R)-6-[(E)-(2H-1,3-benzodioxol-5-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195833
• Molecular Formular: C22H18N4O4
• Molecular Mass: 402.40272
• Monoisotopic Mass: 402.13280508
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc3c(OCO3)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc3c(c2)OCO3)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H18N4O4/c27-21-11-26(23-9-13-5-6-19-20(7-13)30-12-29-19)22(28)18-8-15-14-3-1-2-4-16(14)24-17(15)10-25(18)21/h1-7,9,18,24H,8,10-12H2/b23-9+/t18-/m1/s1
• InChIKey: NKDWEXWVDFDQCK-DMYCNYMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-(2H-1,3-benzodioxol-5-ylmethylidene)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)-(2H-1,3-benzodioxol-5-ylmethylidene)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: 164251743
• PubChem CID: 9560523

CALCULATED PROPERTIES

• Acid pKa: 15.228612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7706414
• LogD (pH = 7.4): 1.7706723
• Log P: 1.7706727
• Molar Refractivity: 108.0012 cm^3
• Polarizability: 42.1551 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds