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-(3-methoxyphenyl)propanamide

• ChemBase ID: 216913
• Molecular Formular: C30H25N3O6
• Molecular Mass: 523.536
• Monoisotopic Mass: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1cc(OC)ccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C30H25N3O6/c1-16(29(34)32-17-6-5-7-18(14-17)36-2)39-19-8-10-23-22(15-19)20-12-13-31-26-21-9-11-24(37-3)28(38-4)25(21)30(35)33(23)27(20)26/h5-16H,1-4H3,(H,32,34)
• InChIKey: RMUGZQQRNZUMRQ-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-(3-methoxyphenyl)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-(3-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164272823
• PubChem CID: 16407078

CALCULATED PROPERTIES

• Acid pKa: 12.500794
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9543505
• LogD (pH = 7.4): 3.9573493
• Log P: 3.957391
• Molar Refractivity: 144.6709 cm^3
• Polarizability: 58.810555 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds