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

• ChemBase ID: 207572
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25N3O5/c1-35-23-9-5-3-7-19(23)28-27-20(18-6-2-4-8-21(18)30-27)13-22-29(34)31(15-26(33)32(22)28)14-17-10-11-24-25(12-17)37-16-36-24/h2-12,22,28,30H,13-16H2,1H3/t22-,28?/m0/s1
• InChIKey: JURMBWDWCVAPOS-XYXHBKGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164263482
• PubChem CID: 16401872

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2061422
• LogD (pH = 7.4): 3.2061422
• Log P: 3.2061422
• Molar Refractivity: 135.1574 cm^3
• Polarizability: 53.534924 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds