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-propylbenzamide

• ChemBase ID: 211730
• Molecular Formular: C29H25ClN4O3
• Molecular Mass: 512.9868
• Monoisotopic Mass: 512.16151836
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC)cccc1
• Canonical SMILES: CCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25ClN4O3/c1-2-14-31-27(35)20-11-4-6-13-23(20)34-28(36)24-16-21-19-10-3-5-12-22(19)32-25(21)26(33(24)29(34)37)17-8-7-9-18(30)15-17/h3-13,15,24,26,32H,2,14,16H2,1H3,(H,31,35)/t24-,26?/m0/s1
• InChIKey: PRNWCDYBUYTTIB-QSAPEBAKSA-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-propylbenzamide
• 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-propylbenzamide

Database IDs

• PubChem SID: 164267640
• PubChem CID: 16404038

CALCULATED PROPERTIES

• Acid pKa: 12.893507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9921026
• LogD (pH = 7.4): 4.992101
• Log P: 4.9921026
• Molar Refractivity: 141.5839 cm^3
• Polarizability: 55.075012 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