(8S)-2-(3-chlorophenyl)-6-[(3,4-dimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204367
• Molecular Formular: C29H26ClN3O4
• Molecular Mass: 515.98744
• Monoisotopic Mass: 515.16118401
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26ClN3O4/c1-36-24-11-10-17(12-25(24)37-2)15-32-16-26(34)33-23(29(32)35)14-21-20-8-3-4-9-22(20)31-27(21)28(33)18-6-5-7-19(30)13-18/h3-13,23,28,31H,14-16H2,1-2H3/t23-,28?/m0/s1
• InChIKey: OGOVJYQTQUMAOM-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-[(3,4-dimethoxyphenyl)methyl]-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)-2-(3-chlorophenyl)-6-[(3,4-dimethoxyphenyl)methyl]-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: 164260277
• PubChem CID: 16401120

CALCULATED PROPERTIES

• Acid pKa: 15.169913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.029282
• LogD (pH = 7.4): 4.029282
• Log P: 4.029282
• Molar Refractivity: 140.6585 cm^3
• Polarizability: 55.45264 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds