2-[(15S)-10-methyl-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: 211162
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C27H30N4O4/c1-16(2)35-14-8-13-28-25(32)19-10-5-7-12-22(19)31-26(33)23-15-20-18-9-4-6-11-21(18)29-24(20)17(3)30(23)27(31)34/h4-7,9-12,16-17,23,29H,8,13-15H2,1-3H3,(H,28,32)/t17?,23-/m0/s1
• InChIKey: XWZLVGBPHBJKDR-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-methyl-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-methyl-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: 164267072
• PubChem CID: 16403696

CALCULATED PROPERTIES

• Acid pKa: 12.918002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9274297
• LogD (pH = 7.4): 2.9274285
• Log P: 2.9274297
• Molar Refractivity: 132.7188 cm^3
• Polarizability: 51.68256 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds