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-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 217107
• Molecular Formular: C31H27N3O7
• Molecular Mass: 553.56198
• Monoisotopic Mass: 553.18490022
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1cc(cc(c1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O7/c1-16(30(35)33-17-12-19(37-2)14-20(13-17)38-3)41-18-6-8-24-23(15-18)21-10-11-32-27-22-7-9-25(39-4)29(40-5)26(22)31(36)34(24)28(21)27/h6-16H,1-5H3,(H,33,35)
• InChIKey: QMMLJPVZKHJOBC-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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164273017
• PubChem CID: 16407234

CALCULATED PROPERTIES

• Acid pKa: 12.249304
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.7966793
• LogD (pH = 7.4): 3.7996755
• Log P: 3.7997198
• Molar Refractivity: 151.1341 cm^3
• Polarizability: 61.31565 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds