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-(morpholin-4-yl)propyl]acetamide

• ChemBase ID: 217305
• Molecular Formular: C29H30N4O6
• Molecular Mass: 530.5717
• Monoisotopic Mass: 530.2165347
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN1CCOCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C29H30N4O6/c1-36-23-7-5-20-25(28(23)37-2)29(35)33-22-6-4-18(16-21(22)19-8-10-31-26(20)27(19)33)39-17-24(34)30-9-3-11-32-12-14-38-15-13-32/h4-8,10,16H,3,9,11-15,17H2,1-2H3,(H,30,34)
• InChIKey: OBGRLFMDURTZRO-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-(morpholin-4-yl)propyl]acetamide
• 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-(morpholin-4-yl)propyl]acetamide

Database IDs

• PubChem SID: 164273215
• PubChem CID: 16407382

CALCULATED PROPERTIES

• Acid pKa: 15.074115
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.12739322
• LogD (pH = 7.4): 1.2421331
• Log P: 1.3888334
• Molar Refractivity: 144.1144 cm^3
• Polarizability: 59.23797 Å^3
• Polar Surface Area: 104.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds