N-(3-methoxypropyl)-2-[(15S)-10-(4-methylphenyl)-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: 212184
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O4/c1-19-12-14-20(15-13-19)28-27-23(21-8-3-5-10-24(21)33-27)18-26-30(37)35(31(38)34(26)28)25-11-6-4-9-22(25)29(36)32-16-7-17-39-2/h3-6,8-15,26,28,33H,7,16-18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: ALHSXJDROXOAHM-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-[(15S)-10-(4-methylphenyl)-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-methoxypropyl)-2-[(15S)-10-(4-methylphenyl)-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: 164268094
• PubChem CID: 16404307

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0351334
• LogD (pH = 7.4): 4.035132
• Log P: 4.0351334
• Molar Refractivity: 148.4566 cm^3
• Polarizability: 57.512688 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds