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

• ChemBase ID: 192895
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1cc(c(cc1)OC)OC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O4/c1-36-25-13-12-19(16-26(25)37-2)14-15-32-18-27(34)33-24(30(32)35)17-22-21-10-6-7-11-23(21)31-28(22)29(33)20-8-4-3-5-9-20/h3-13,16,24,29,31H,14-15,17-18H2,1-2H3/t24-,29?/m0/s1
• InChIKey: MAJGPSHLVDGFLL-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-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: 164248805
• PubChem CID: 16397942

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7138987
• LogD (pH = 7.4): 3.7138987
• Log P: 3.7138987
• Molar Refractivity: 140.6087 cm^3
• Polarizability: 55.44227 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds