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

• ChemBase ID: 200274
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3cc4c(OCO4)cc3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)OCO3)CC(=O)N2[C@H]1Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O4/c1-13-22-16(15-4-2-3-5-17(15)24-22)9-18-23(28)25(11-21(27)26(13)18)10-14-6-7-19-20(8-14)30-12-29-19/h2-8,13,18,24H,9-12H2,1H3/t13?,18-/m0/s1
• InChIKey: MUODXDWXMZYTEY-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-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-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-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: 164256184
• PubChem CID: 16399601

CALCULATED PROPERTIES

• Acid pKa: 15.286978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9961483
• LogD (pH = 7.4): 1.9961482
• Log P: 1.9961483
• Molar Refractivity: 108.8302 cm^3
• Polarizability: 43.27004 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds