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

• ChemBase ID: 200478
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29N3O5/c1-26-24-18(19-14-17(32-2)6-7-20(19)27-24)10-12-29(26)23(30)15-28(25(26)31)11-9-16-5-8-21(33-3)22(13-16)34-4/h5-8,13-14,27H,9-12,15H2,1-4H3/t26-/m0/s1
• InChIKey: VDMJIXBEVKITGU-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-13-methoxy-2-methyl-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)-4-[2-(3,4-dimethoxyphenyl)ethyl]-13-methoxy-2-methyl-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: 164256388
• PubChem CID: 6569516

CALCULATED PROPERTIES

• Acid pKa: 15.334277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2047532
• LogD (pH = 7.4): 2.2047532
• Log P: 2.2047532
• Molar Refractivity: 127.5024 cm^3
• Polarizability: 50.203457 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds