(2S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203125
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H21N3O4/c1-23-21-16(15-4-2-3-5-17(15)24-21)8-9-26(23)20(27)12-25(22(23)28)11-14-6-7-18-19(10-14)30-13-29-18/h2-7,10,24H,8-9,11-13H2,1H3/t23-/m0/s1
• InChIKey: WZNFQFNSXSGNSH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164259035
• PubChem CID: 6571007

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.012339
• LogD (pH = 7.4): 2.012339
• Log P: 2.012339
• Molar Refractivity: 109.1247 cm^3
• Polarizability: 43.26889 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