N-[3-(dimethylamino)propyl]-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: 217751
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCCN(C)C)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NCCCN(C)C)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H28N4O3/c1-4-8-20-23(35-17-24(33)29-14-7-16-31(2)3)12-11-22-25(20)21-13-15-30-26-18-9-5-6-10-19(18)28(34)32(22)27(21)26/h4-6,9-13,15H,1,7-8,14,16-17H2,2-3H3,(H,29,33)
• InChIKey: GBFHCBZIMAILKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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: 164273661
• PubChem CID: 16407747

CALCULATED PROPERTIES

• Acid pKa: 15.248977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30547673
• LogD (pH = 7.4): 1.1285578
• Log P: 3.0212471
• Molar Refractivity: 136.4008 cm^3
• Polarizability: 55.92763 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds