2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-ethoxyphenyl)benzamide

• ChemBase ID: 214978
• Molecular Formular: C34H27ClN4O4
• Molecular Mass: 591.05558
• Monoisotopic Mass: 590.17208304
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27ClN4O4/c1-2-43-23-16-14-22(15-17-23)36-32(40)25-11-4-6-13-28(25)39-33(41)29-19-26-24-10-3-5-12-27(24)37-30(26)31(38(29)34(39)42)20-8-7-9-21(35)18-20/h3-18,29,31,37H,2,19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: JCIUWLQETMNXMC-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(4-ethoxyphenyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(4-ethoxyphenyl)benzamide

Database IDs

• PubChem SID: 164270888
• PubChem CID: 16405636

CALCULATED PROPERTIES

• Acid pKa: 11.3984375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.329477
• LogD (pH = 7.4): 6.329436
• Log P: 6.3294773
• Molar Refractivity: 165.0815 cm^3
• Polarizability: 63.684967 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds