N-(1-benzylpiperidin-4-yl)-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: 203392
• Molecular Formular: C33H33N5O3
• Molecular Mass: 547.64682
• Monoisotopic Mass: 547.25833994
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H33N5O3/c1-33-29-27(26-12-5-6-13-28(26)35-29)16-19-37(33)32(41)38(31(33)40)25-11-7-10-23(20-25)30(39)34-24-14-17-36(18-15-24)21-22-8-3-2-4-9-22/h2-13,20,24,35H,14-19,21H2,1H3,(H,34,39)/t33-/m0/s1
• InChIKey: AMIBEVVVRJNAST-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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: 164259302
• PubChem CID: 6571163

CALCULATED PROPERTIES

• Acid pKa: 14.464715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.956333
• LogD (pH = 7.4): 2.6880457
• Log P: 3.9085326
• Molar Refractivity: 158.0007 cm^3
• Polarizability: 61.385475 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds