N-butyl-2-[(15S)-10-(3-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: 207872
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCC)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O4/c1-3-4-16-32-29(36)22-13-6-8-15-25(22)35-30(37)26-18-23-21-12-5-7-14-24(21)33-27(23)28(34(26)31(35)38)19-10-9-11-20(17-19)39-2/h5-15,17,26,28,33H,3-4,16,18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: KNPMEHQVCYGLOU-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[(15S)-10-(3-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-butyl-2-[(15S)-10-(3-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: 164263782
• PubChem CID: 16401963

CALCULATED PROPERTIES

• Acid pKa: 12.893496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6749554
• LogD (pH = 7.4): 4.674954
• Log P: 4.6749554
• Molar Refractivity: 147.8433 cm^3
• Polarizability: 57.573387 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