(2S)-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]propanamide

• ChemBase ID: 203791
• Molecular Formular: C29H33N5O3
• Molecular Mass: 499.60402
• Monoisotopic Mass: 499.25833994
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O3/c1-19(26(35)30-21-12-15-32(16-13-21)18-20-8-4-3-5-9-20)34-27(36)29(2)25-23(14-17-33(29)28(34)37)22-10-6-7-11-24(22)31-25/h3-11,19,21,31H,12-18H2,1-2H3,(H,30,35)/t19-,29-/m0/s1
• InChIKey: OYWCMRLTNOLTBE-SLQAJWMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]propanamide
• IUPAC Traditional name: (2S)-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]propanamide

Database IDs

• PubChem SID: 164259701
• PubChem CID: 16400934

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3894287
• Log P: 2.6397388
• Molar Refractivity: 141.5454 cm^3
• Polarizability: 55.70629 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.831592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33504477

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds