2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 209912
• Molecular Formular: C35H38N4O4
• Molecular Mass: 578.70062
• Monoisotopic Mass: 578.28930572
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C35H38N4O4/c1-21(2)23-14-16-24(17-15-23)32-31-27(25-10-5-7-12-28(25)37-31)20-30-34(41)39(35(42)38(30)32)29-13-8-6-11-26(29)33(40)36-18-9-19-43-22(3)4/h5-8,10-17,21-22,30,32,37H,9,18-20H2,1-4H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: YAPZKSDWAFDHME-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164265822
• PubChem CID: 16403025

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.540104
• LogD (pH = 7.4): 5.5401025
• Log P: 5.540104
• Molar Refractivity: 166.7736 cm^3
• Polarizability: 64.88263 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds