N-[2-(4-chlorophenyl)ethyl]-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]benzamide

• ChemBase ID: 202570
• Molecular Formular: C29H25ClN4O3
• Molecular Mass: 512.9868
• Monoisotopic Mass: 512.16151836
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCc3ccc(Cl)cc3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H25ClN4O3/c1-29-25-23(22-7-2-3-8-24(22)32-25)14-16-33(29)28(37)34(27(29)36)21-6-4-5-19(17-21)26(35)31-15-13-18-9-11-20(30)12-10-18/h2-12,17,32H,13-16H2,1H3,(H,31,35)/t29-/m0/s1
• InChIKey: AYHWQUBHELPTTE-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-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]benzamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-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]benzamide

Database IDs

• PubChem SID: 164258480
• PubChem CID: 6570586

CALCULATED PROPERTIES

• Acid pKa: 14.392037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.774432
• LogD (pH = 7.4): 4.774432
• Log P: 4.774432
• Molar Refractivity: 142.1094 cm^3
• Polarizability: 55.07452 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds