(11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 212115
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCOC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O3/c1-29-12-6-11-24-22(27)19-13-17-14-7-4-5-10-18(14)25-20(17)21-15-8-2-3-9-16(15)23(28)26(19)21/h2-5,7-10,19,21,25H,6,11-13H2,1H3,(H,24,27)/t19-,21?/m0/s1
• InChIKey: AKAKSQGDIARQSE-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164268025
• PubChem CID: 16404262

CALCULATED PROPERTIES

• Acid pKa: 14.094782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9850146
• LogD (pH = 7.4): 1.9850146
• Log P: 1.9850147
• Molar Refractivity: 110.4985 cm^3
• Polarizability: 43.119186 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds