N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 202655
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)ccc1OC
• InChI: InChI=1S/C31H30N4O5/c1-31-27-21(20-8-4-6-10-23(20)33-27)15-17-34(31)30(38)35(29(31)37)24-11-7-5-9-22(24)28(36)32-16-14-19-12-13-25(39-2)26(18-19)40-3/h4-13,18,33H,14-17H2,1-3H3,(H,32,36)/t31-/m0/s1
• InChIKey: NSYDCORIPSOPQO-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164258565
• PubChem CID: 6570637

CALCULATED PROPERTIES

• Acid pKa: 14.056991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.855045
• LogD (pH = 7.4): 3.855045
• Log P: 3.855045
• Molar Refractivity: 150.231 cm^3
• Polarizability: 58.252945 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds