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]-N,N-dipropylbenzamide

• ChemBase ID: 203118
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)N(CCC)CCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CCC
• InChI: InChI=1S/C27H30N4O3/c1-4-14-29(15-5-2)24(32)18-9-8-10-19(17-18)31-25(33)27(3)23-21(13-16-30(27)26(31)34)20-11-6-7-12-22(20)28-23/h6-12,17,28H,4-5,13-16H2,1-3H3/t27-/m0/s1
• InChIKey: XSXROPBHDZITNK-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N,N-dipropylbenzamide
• IUPAC Traditional name: 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]-N,N-dipropylbenzamide

Database IDs

• PubChem SID: 164259028
• PubChem CID: 16400544

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1395884
• LogD (pH = 7.4): 4.1395903
• Log P: 4.1395903
• Molar Refractivity: 131.3789 cm^3
• Polarizability: 50.987072 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds