16,17-dimethoxy-19-oxo-N-[3-(propan-2-yloxy)propyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217088
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCOC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C27H27N3O5/c1-15(2)35-13-7-12-28-26(31)19-14-18-16-8-5-6-9-20(16)30-24(18)23(29-19)17-10-11-21(33-3)25(34-4)22(17)27(30)32/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,28,31)
• InChIKey: CCJWIIRVMCMFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-[3-(propan-2-yloxy)propyl]-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-nonaene-10-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272998
• PubChem CID: 16407217

CALCULATED PROPERTIES

• Acid pKa: 15.081833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0382178
• LogD (pH = 7.4): 3.038218
• Log P: 3.038218
• Molar Refractivity: 131.5681 cm^3
• Polarizability: 53.89076 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds