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

• ChemBase ID: 215651
• Molecular Formular: C33H34N4O5
• Molecular Mass: 566.64686
• Monoisotopic Mass: 566.25292021
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C33H34N4O5/c1-20(2)42-17-9-16-34-31(38)24-13-5-7-15-27(24)37-32(39)28-19-25-23-12-4-6-14-26(23)35-29(25)30(36(28)33(37)40)21-10-8-11-22(18-21)41-3/h4-8,10-15,18,20,28,30,35H,9,16-17,19H2,1-3H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: WJZAEMYKZJFUNC-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methoxyphenyl)-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-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-[(15S)-10-(3-methoxyphenyl)-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: 164271561
• PubChem CID: 16406218

CALCULATED PROPERTIES

• Acid pKa: 12.893425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1374235
• LogD (pH = 7.4): 4.137422
• Log P: 4.1374235
• Molar Refractivity: 159.046 cm^3
• Polarizability: 61.947945 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds