methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

• ChemBase ID: 197510
• Molecular Formular: C23H20N4O4
• Molecular Mass: 416.4293
• Monoisotopic Mass: 416.14845514
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(C(=O)OC)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N4O4/c1-31-23(30)15-8-6-14(7-9-15)11-24-27-13-21(28)26-12-19-17(10-20(26)22(27)29)16-4-2-3-5-18(16)25-19/h2-9,11,20,25H,10,12-13H2,1H3/b24-11+/t20-/m0/s1
• InChIKey: XFHFMFCBAITELQ-DGPKFNOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate
• IUPAC Traditional name: methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

Database IDs

• PubChem SID: 164253420
• PubChem CID: 9560443

CALCULATED PROPERTIES

• Acid pKa: 15.228616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1508899
• LogD (pH = 7.4): 2.1509159
• Log P: 2.150916
• Molar Refractivity: 114.2596 cm^3
• Polarizability: 44.10717 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds