2-({16,17-dimethoxy-19-oxo-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-propylacetamide

• ChemBase ID: 217249
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCC)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H23N3O5/c1-4-10-26-20(29)13-33-14-5-7-18-17(12-14)15-9-11-27-22-16-6-8-19(31-2)24(32-3)21(16)25(30)28(18)23(15)22/h5-9,11-12H,4,10,13H2,1-3H3,(H,26,29)
• InChIKey: VAAVBCFEDIQXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-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-propylacetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-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-propylacetamide

Database IDs

• PubChem SID: 164273159
• PubChem CID: 16407340

CALCULATED PROPERTIES

• Acid pKa: 15.043757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4049966
• LogD (pH = 7.4): 2.4080212
• Log P: 2.40806
• Molar Refractivity: 121.428 cm^3
• Polarizability: 50.393272 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds