(2S)-13-methoxy-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203076
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCCc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-25-23-19(20-15-18(31-2)10-11-21(20)26-23)12-14-28(25)22(29)16-27(24(25)30)13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,26H,6,9,12-14,16H2,1-2H3/t25-/m0/s1
• InChIKey: DTBHUAYNBPTNJN-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258986
• PubChem CID: 6570983

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9646642
• LogD (pH = 7.4): 2.9646642
• Log P: 2.9646642
• Molar Refractivity: 119.177 cm^3
• Polarizability: 47.014122 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds