N-(3-hydroxypropyl)-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

• ChemBase ID: 218440
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCCO)ccn4)cccc3
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1CC=C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O4/c1-2-6-18-21(33-15-22(31)27-12-5-14-30)10-9-20-23(18)19-11-13-28-24-16-7-3-4-8-17(16)26(32)29(20)25(19)24/h2-4,7-11,13,30H,1,5-6,12,14-15H2,(H,27,31)
• InChIKey: ITRAPUBICUMYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

Database IDs

• PubChem SID: 164274350
• PubChem CID: 16408405

CALCULATED PROPERTIES

• Acid pKa: 15.02661
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.309629
• LogD (pH = 7.4): 2.3124642
• Log P: 2.3125007
• Molar Refractivity: 124.674 cm^3
• Polarizability: 51.291286 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds