N-(3-butoxypropyl)-4-[(15S)-10-(4-methoxyphenyl)-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: 215794
• Molecular Formular: C34H36N4O5
• Molecular Mass: 580.67344
• Monoisotopic Mass: 580.26857027
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCCCOCCCC)cc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H36N4O5/c1-3-4-19-43-20-7-18-35-32(39)23-10-14-24(15-11-23)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)22-12-16-25(42-2)17-13-22/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: NCBLKTIYZFGOJU-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-4-[(15S)-10-(4-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
• IUPAC Traditional name: N-(3-butoxypropyl)-4-[(15S)-10-(4-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: 164271704
• PubChem CID: 16406346

CALCULATED PROPERTIES

• Acid pKa: 12.916291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.687939
• LogD (pH = 7.4): 4.687938
• Log P: 4.6879396
• Molar Refractivity: 163.7522 cm^3
• Polarizability: 63.787342 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds