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-[(3,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 217084
• Molecular Formular: C32H29N3O7
• Molecular Mass: 567.58856
• Monoisotopic Mass: 567.20055028
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc(c(cc1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C(Oc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)C)ccc1OC
• InChI: InChI=1S/C32H29N3O7/c1-17(31(36)34-16-18-6-10-24(38-2)26(14-18)40-4)42-19-7-9-23-22(15-19)20-12-13-33-28-21-8-11-25(39-3)30(41-5)27(21)32(37)35(23)29(20)28/h6-15,17H,16H2,1-5H3,(H,34,36)
• InChIKey: NISBEOMXVKXPGR-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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164272994
• PubChem CID: 16407213

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 13.815967
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.5035837
• LogD (pH = 7.4): 3.5065858
• Log P: 3.5066245
• Molar Refractivity: 154.1883 cm^3
• Polarizability: 63.169292 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 9

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds