N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 217279
• Molecular Formular: C31H25N3O7
• Molecular Mass: 551.5461
• Monoisotopic Mass: 551.16925016
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc2c(OCO2)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C31H25N3O7/c1-16(30(35)33-14-17-4-8-23-25(12-17)40-15-39-23)41-18-5-7-22-21(13-18)19-10-11-32-27-20-6-9-24(37-2)29(38-3)26(20)31(36)34(22)28(19)27/h4-13,16H,14-15H2,1-3H3,(H,33,35)
• InChIKey: GPJYISQEXSSZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164273189
• PubChem CID: 16407363

CALCULATED PROPERTIES

• Acid pKa: 13.684347
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.44216
• LogD (pH = 7.4): 3.4451618
• Log P: 3.4452004
• Molar Refractivity: 147.0288 cm^3
• Polarizability: 60.590523 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds