(8S)-6-[(3,4-dimethoxyphenyl)methyl]-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: 207008
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O5/c1-36-24-11-7-5-9-20(24)29-28-21(19-8-4-6-10-22(19)31-28)15-23-30(35)32(17-27(34)33(23)29)16-18-12-13-25(37-2)26(14-18)38-3/h4-14,23,29,31H,15-17H2,1-3H3/t23-,29?/m0/s1
• InChIKey: JZDCKOHYIDDNNC-QASNXKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164262918
• PubChem CID: 16401744

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2675662
• LogD (pH = 7.4): 3.2675662
• Log P: 3.2675662
• Molar Refractivity: 142.3169 cm^3
• Polarizability: 56.108665 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds