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

• ChemBase ID: 201295
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc3c(OCO3)cc2)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25N3O4/c1-17-6-9-19(10-7-17)28-27-21(20-4-2-3-5-22(20)30-27)13-23-29(34)31(15-26(33)32(23)28)14-18-8-11-24-25(12-18)36-16-35-24/h2-12,23,28,30H,13-16H2,1H3/t23-,28?/m0/s1
• InChIKey: VEINISVGCJHJON-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)-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-(4-methylphenyl)-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: 164257205
• PubChem CID: 16399823

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.877235
• LogD (pH = 7.4): 3.877235
• Log P: 3.877235
• Molar Refractivity: 133.7354 cm^3
• Polarizability: 52.78399 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds