(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2S)-12-methoxy-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: 206791
• Molecular Formular: C30H35N5O4
• Molecular Mass: 529.63
• Monoisotopic Mass: 529.26890463
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C30H35N5O4/c1-19(27(36)31-21-11-14-33(15-12-21)18-20-7-5-4-6-8-20)35-28(37)30(2)26-23(13-16-34(30)29(35)38)24-17-22(39-3)9-10-25(24)32-26/h4-10,17,19,21,32H,11-16,18H2,1-3H3,(H,31,36)/t19-,30-/m0/s1
• InChIKey: ZWCCRPJSIQVJAC-ADSBAMQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2S)-12-methoxy-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)-12-methoxy-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: 164262701
• PubChem CID: 16401695

CALCULATED PROPERTIES

• Acid pKa: 14.976777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49271604
• LogD (pH = 7.4): 1.2317574
• Log P: 2.4820676
• Molar Refractivity: 148.0086 cm^3
• Polarizability: 58.220913 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds