N-benzyl-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)propanamide

• ChemBase ID: 217190
• Molecular Formular: C30H25N3O5
• Molecular Mass: 507.5366
• Monoisotopic Mass: 507.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C30H25N3O5/c1-17(29(34)32-16-18-7-5-4-6-8-18)38-19-9-11-23-22(15-19)20-13-14-31-26-21-10-12-24(36-2)28(37-3)25(21)30(35)33(23)27(20)26/h4-15,17H,16H2,1-3H3,(H,32,34)
• InChIKey: UWXNXZAWEDAOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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)propanamide
• IUPAC Traditional name: N-benzyl-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)propanamide

Database IDs

• PubChem SID: 164273100
• PubChem CID: 16407297

CALCULATED PROPERTIES

• Acid pKa: 14.058192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8189263
• LogD (pH = 7.4): 3.8219285
• Log P: 3.821967
• Molar Refractivity: 141.2619 cm^3
• Polarizability: 58.16825 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds