methyl 4-[({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)methyl]benzoate

• ChemBase ID: 217497
• Molecular Formular: C27H18N2O4
• Molecular Mass: 434.44282
• Monoisotopic Mass: 434.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc(C(=O)OC)cc1)ccn4)cccc3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H18N2O4/c1-32-27(31)17-8-6-16(7-9-17)15-33-18-10-11-23-22(14-18)20-12-13-28-24-19-4-2-3-5-21(19)26(30)29(23)25(20)24/h2-14H,15H2,1H3
• InChIKey: ZODIGRKFMHAYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({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)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({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)methyl]benzoate

Database IDs

• PubChem SID: 164273407
• PubChem CID: 16407514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.674415
• LogD (pH = 7.4): 4.677269
• Log P: 4.6773057
• Molar Refractivity: 123.0634 cm^3
• Polarizability: 50.855053 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds