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]propanamide

• ChemBase ID: 216843
• Molecular Formular: C30H32N4O6
• Molecular Mass: 544.59828
• Monoisotopic Mass: 544.23218476
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCN1CCOCC1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C30H32N4O6/c1-18(29(35)32-10-4-12-33-13-15-39-16-14-33)40-19-5-7-23-22(17-19)20-9-11-31-26-21-6-8-24(37-2)28(38-3)25(21)30(36)34(23)27(20)26/h5-9,11,17-18H,4,10,12-16H2,1-3H3,(H,32,35)
• InChIKey: XVGYVEZLIFWYBY-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]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-(morpholin-4-yl)propyl]propanamide

Database IDs

• PubChem SID: 164272753
• PubChem CID: 16407031

CALCULATED PROPERTIES

• Acid pKa: 15.069128
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.44139373
• LogD (pH = 7.4): 1.8108977
• Log P: 1.9575977
• Molar Refractivity: 148.6083 cm^3
• Polarizability: 61.081623 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