N-(3-butoxypropyl)-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]benzamide

• ChemBase ID: 212854
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H32N4O4/c1-3-4-15-36-16-9-14-29-26(33)20-11-6-8-13-23(20)32-27(34)24-17-21-19-10-5-7-12-22(19)30-25(21)18(2)31(24)28(32)35/h5-8,10-13,18,24,30H,3-4,9,14-17H2,1-2H3,(H,29,33)/t18?,24-/m0/s1
• InChIKey: NTXXQZVRLLOOJM-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-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
• IUPAC Traditional name: N-(3-butoxypropyl)-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: 164268764
• PubChem CID: 16404704

CALCULATED PROPERTIES

• Acid pKa: 12.918002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4779456
• LogD (pH = 7.4): 3.4779444
• Log P: 3.4779458
• Molar Refractivity: 137.425 cm^3
• Polarizability: 53.52368 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds