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-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 216925
• Molecular Formular: C32H29N3O6
• Molecular Mass: 551.58916
• Monoisotopic Mass: 551.20563566
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccc(cc1)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C32H29N3O6/c1-18(31(36)34-15-13-19-5-7-20(38-2)8-6-19)41-21-9-11-25-24(17-21)22-14-16-33-28-23-10-12-26(39-3)30(40-4)27(23)32(37)35(25)29(22)28/h5-12,14,16-18H,13,15H2,1-4H3,(H,34,36)
• InChIKey: VQMCNPONNUEYLZ-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-[2-(4-methoxyphenyl)ethyl]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-[2-(4-methoxyphenyl)ethyl]propanamide

Database IDs

• PubChem SID: 164272835
• PubChem CID: 16407089

CALCULATED PROPERTIES

• Acid pKa: 14.942921
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9499164
• LogD (pH = 7.4): 3.9529185
• Log P: 3.952957
• Molar Refractivity: 152.4801 cm^3
• Polarizability: 62.511047 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds