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

• ChemBase ID: 196475
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCOC)c1c([nH]2)cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-15-7-14-28-17-24(30)29-22(13-12-18-8-3-2-4-9-18)25-20(16-23(29)26(28)31)19-10-5-6-11-21(19)27-25/h2-6,8-11,22-23,27H,7,12-17H2,1H3/t22?,23-/m0/s1
• InChIKey: RMTUKXYUXGFOLV-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-2-(2-phenylethyl)-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-methoxypropyl)-2-(2-phenylethyl)-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: 164252385
• PubChem CID: 16398787

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.762321
• LogD (pH = 7.4): 2.762321
• Log P: 2.762321
• Molar Refractivity: 123.5796 cm^3
• Polarizability: 48.876434 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds