(2S)-4-(furan-2-ylmethyl)-9-(2-methoxyphenyl)-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: 208472
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1occc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccco1
• InChI: InChI=1S/C27H25N3O4/c1-27-25-24(19-10-3-5-11-21(19)28-25)20(18-9-4-6-12-22(18)33-2)15-30(27)23(31)16-29(26(27)32)14-17-8-7-13-34-17/h3-13,20,28H,14-16H2,1-2H3/t20?,27-/m0/s1
• InChIKey: BGLHHJJDUJJGTM-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(furan-2-ylmethyl)-9-(2-methoxyphenyl)-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-(furan-2-ylmethyl)-9-(2-methoxyphenyl)-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: 164264382
• PubChem CID: 16402264

CALCULATED PROPERTIES

• Acid pKa: 14.901129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.790458
• LogD (pH = 7.4): 2.790458
• Log P: 2.790458
• Molar Refractivity: 126.7785 cm^3
• Polarizability: 49.7783 Å^3
• Polar Surface Area: 78.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds