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-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 217427
• Molecular Formular: C31H27N3O6
• Molecular Mass: 537.56258
• Monoisotopic Mass: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccc(cc1)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O6/c1-17(30(35)33-16-18-5-7-19(37-2)8-6-18)40-20-9-11-24-23(15-20)21-13-14-32-27-22-10-12-25(38-3)29(39-4)26(22)31(36)34(24)28(21)27/h5-15,17H,16H2,1-4H3,(H,33,35)
• InChIKey: ZNJPSMMNUUREGT-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-[(4-methoxyphenyl)methyl]propanamide
• 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-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164273337
• PubChem CID: 16407464

CALCULATED PROPERTIES

• Acid pKa: 13.924937
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6612551
• LogD (pH = 7.4): 3.6642573
• Log P: 3.6642957
• Molar Refractivity: 147.7251 cm^3
• Polarizability: 60.6641 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds