N-[(3,4-dimethoxyphenyl)methyl]-3-[(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: 203193
• Molecular Formular: C30H28N4O5
• Molecular Mass: 524.56712
• Monoisotopic Mass: 524.20597002
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCc3cc(c(cc3)OC)OC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(CNC(=O)c2cccc(c2)N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)ccc1OC
• InChI: InChI=1S/C30H28N4O5/c1-30-26-22(21-9-4-5-10-23(21)32-26)13-14-33(30)29(37)34(28(30)36)20-8-6-7-19(16-20)27(35)31-17-18-11-12-24(38-2)25(15-18)39-3/h4-12,15-16,32H,13-14,17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: AYBJDQSVTWXUGZ-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(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-[(3,4-dimethoxyphenyl)methyl]-3-[(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: 164259103
• PubChem CID: 6571043

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 14.378239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5663838
• LogD (pH = 7.4): 3.5663838
• Log P: 3.566384
• Molar Refractivity: 145.476 cm^3
• Polarizability: 56.40778 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds