N-[(2-chlorophenyl)methyl]-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 214670
• Molecular Formular: C34H27ClN4O3
• Molecular Mass: 575.05618
• Monoisotopic Mass: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCc2c(Cl)cccc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C34H27ClN4O3/c1-20-10-12-21(13-11-20)31-30-26(25-7-3-5-9-28(25)37-30)18-29-33(41)38(34(42)39(29)31)24-16-14-22(15-17-24)32(40)36-19-23-6-2-4-8-27(23)35/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: MXACQOFKHXBDHK-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164270580
• PubChem CID: 16405412

CALCULATED PROPERTIES

• Acid pKa: 12.914054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3506665
• LogD (pH = 7.4): 6.3506656
• Log P: 6.350667
• Molar Refractivity: 161.9651 cm^3
• Polarizability: 62.75183 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