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

• ChemBase ID: 206035
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-3-37-25-14-13-20(15-26(25)36-2)29-28-22(21-11-7-8-12-23(21)31-28)16-24-30(35)32(18-27(34)33(24)29)17-19-9-5-4-6-10-19/h4-15,24,29,31H,3,16-18H2,1-2H3/t24-,29?/m0/s1
• InChIKey: VUQROGFOHXNTSX-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-(4-ethoxy-3-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-benzyl-2-(4-ethoxy-3-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: 164261945
• PubChem CID: 16401505

CALCULATED PROPERTIES

• Acid pKa: 15.169897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7820454
• LogD (pH = 7.4): 3.7820454
• Log P: 3.7820454
• Molar Refractivity: 140.6023 cm^3
• Polarizability: 55.440044 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