16,17-dimethoxy-5-(2-oxopropoxy)-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-19-one

• ChemBase ID: 216998
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)C
• InChI: InChI=1S/C23H18N2O5/c1-12(26)11-30-13-4-6-17-16(10-13)14-8-9-24-20-15-5-7-18(28-2)22(29-3)19(15)23(27)25(17)21(14)20/h4-10H,11H2,1-3H3
• InChIKey: LDDJMFXNVSJXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-(2-oxopropoxy)-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-19-one
• IUPAC Traditional name: 16,17-dimethoxy-5-(2-oxopropoxy)-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-19-one

Database IDs

• PubChem SID: 164272908
• PubChem CID: 8016478

CALCULATED PROPERTIES

• Acid pKa: 18.275118
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4385462
• LogD (pH = 7.4): 2.441583
• Log P: 2.4416218
• Molar Refractivity: 108.9876 cm^3
• Polarizability: 45.579594 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds