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}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 218303
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCCOC(C)C)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NCCCOC(C)C)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H29N3O4/c1-4-8-21-24(36-17-25(33)30-14-7-16-35-18(2)3)12-11-23-26(21)22-13-15-31-27-19-9-5-6-10-20(19)29(34)32(23)28(22)27/h4-6,9-13,15,18H,1,7-8,14,16-17H2,2-3H3,(H,30,33)
• InChIKey: DPKVSQLDLCAWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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: 164274213
• PubChem CID: 16408276

CALCULATED PROPERTIES

• Acid pKa: 15.200776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7261384
• LogD (pH = 7.4): 3.7289739
• Log P: 3.72901
• Molar Refractivity: 138.5926 cm^3
• Polarizability: 56.905514 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds