N-[(10S)-15-imino-3,4,5-trimethoxy-14,16-diazatetracyclo[9.8.0.02,7.013,17]nonadeca-1(19),2,4,6,11,13,17-heptaen-10-yl]acetamide

• ChemBase ID: 212414
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c12c(cc3nc(=N)[nH]c3cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc2c(c3)nc(=N)[nH]2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C22H24N4O4/c1-11(27)24-15-7-5-12-9-18(28-2)20(29-3)21(30-4)19(12)13-6-8-16-17(10-14(13)15)26-22(23)25-16/h6,8-10,15H,5,7H2,1-4H3,(H,24,27)(H2,23,25,26)/t15-/m0/s1
• InChIKey: FNQGDNHUZRTRKJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-15-imino-3,4,5-trimethoxy-14,16-diazatetracyclo[9.8.0.0^2,^7.0^1^3,^1^7]nonadeca-1(19),2,4,6,11,13,17-heptaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-15-imino-3,4,5-trimethoxy-14,16-diazatetracyclo[9.8.0.0^2,^7.0^1^3,^1^7]nonadeca-1(19),2,4,6,11,13,17-heptaen-10-yl]acetamide

Database IDs

• PubChem SID: 164268324
• PubChem CID: 7068479

CALCULATED PROPERTIES

• Acid pKa: 7.7457314
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2363894
• LogD (pH = 7.4): 0.10400232
• Log P: 0.96679765
• Molar Refractivity: 126.0315 cm^3
• Polarizability: 42.800682 Å^3
• Polar Surface Area: 105.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds