N-(1-benzylpiperidin-4-yl)-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: 203834
• Molecular Formular: C33H33N5O3
• Molecular Mass: 547.64682
• Monoisotopic Mass: 547.25833994
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H33N5O3/c1-33-29-25(24-11-5-7-13-27(24)35-29)17-20-37(33)32(41)38(31(33)40)28-14-8-6-12-26(28)30(39)34-23-15-18-36(19-16-23)21-22-9-3-2-4-10-22/h2-14,23,35H,15-21H2,1H3,(H,34,39)/t33-/m0/s1
• InChIKey: NPTAJGOLJKDSKV-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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: 164259744
• PubChem CID: 6571440

CALCULATED PROPERTIES

• Acid pKa: 14.148408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97402745
• LogD (pH = 7.4): 2.7109058
• Log P: 3.9085326
• Molar Refractivity: 158.0007 cm^3
• Polarizability: 61.38787 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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