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-(dimethylamino)propyl]propanamide

• ChemBase ID: 216810
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCN(C)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCN(C)C)C
• InChI: InChI=1S/C28H30N4O5/c1-16(27(33)30-12-6-14-31(2)3)37-17-7-9-21-20(15-17)18-11-13-29-24-19-8-10-22(35-4)26(36-5)23(19)28(34)32(21)25(18)24/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,30,33)
• InChIKey: QLOSPFYSMSYLQA-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-(dimethylamino)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-(dimethylamino)propyl]propanamide

Database IDs

• PubChem SID: 164272720
• PubChem CID: 16407007

CALCULATED PROPERTIES

• Acid pKa: 15.144065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1507947
• LogD (pH = 7.4): 0.28340667
• Log P: 2.176098
• Molar Refractivity: 139.5338 cm^3
• Polarizability: 57.45168 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds