16,17-dimethoxy-19-oxo-N-(3-phenylpropyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217568
• Molecular Formular: C30H25N3O4
• Molecular Mass: 491.5372
• Monoisotopic Mass: 491.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H25N3O4/c1-36-24-15-14-20-25(28(24)37-2)30(35)33-23-13-7-6-12-19(23)21-17-22(32-26(20)27(21)33)29(34)31-16-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-15,17H,8,11,16H2,1-2H3,(H,31,34)
• InChIKey: RMQMYHNMZVWYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-(3-phenylpropyl)-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-nonaene-10-carboxamide
• IUPAC Traditional name: 16,17-dimethoxy-19-oxo-N-(3-phenylpropyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273478
• PubChem CID: 16407569

CALCULATED PROPERTIES

• Acid pKa: 15.082847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7095537
• LogD (pH = 7.4): 4.7095537
• Log P: 4.7095537
• Molar Refractivity: 140.4604 cm^3
• Polarizability: 57.316853 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds