N-cycloheptyl-4-[(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]benzamide

• ChemBase ID: 203728
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC3CCCCCC3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C29H32N4O4/c1-29-25-22(23-17-21(37-2)13-14-24(23)31-25)15-16-32(29)28(36)33(27(29)35)20-11-9-18(10-12-20)26(34)30-19-7-5-3-4-6-8-19/h9-14,17,19,31H,3-8,15-16H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: NICNVEYRUMQCRI-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-[(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]benzamide
• IUPAC Traditional name: N-cycloheptyl-4-[(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]benzamide

Database IDs

• PubChem SID: 164259638
• PubChem CID: 6571365

CALCULATED PROPERTIES

• Acid pKa: 14.595646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.24342
• LogD (pH = 7.4): 4.243421
• Log P: 4.2434216
• Molar Refractivity: 140.0154 cm^3
• Polarizability: 54.616447 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds