N-(3-methoxypropyl)-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: 217612
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCCOC)ccn4)cccc3
• Canonical SMILES: COCCCNC(=O)COc1ccc2c(c1CC=C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H25N3O4/c1-3-7-19-22(34-16-23(31)28-13-6-15-33-2)11-10-21-24(19)20-12-14-29-25-17-8-4-5-9-18(17)27(32)30(21)26(20)25/h3-5,8-12,14H,1,6-7,13,15-16H2,2H3,(H,28,31)
• InChIKey: OAHNWJMVMNVSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-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-methoxypropyl)-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: 164273522
• PubChem CID: 16407610

CALCULATED PROPERTIES

• Acid pKa: 15.125734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9527555
• LogD (pH = 7.4): 2.955591
• Log P: 2.9556272
• Molar Refractivity: 129.4252 cm^3
• Polarizability: 53.21282 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds