5-butoxy-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-19-one

• ChemBase ID: 216980
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCCCC)ccn4)cccc3
• Canonical SMILES: CCCCOc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H18N2O2/c1-2-3-12-26-14-8-9-19-18(13-14)16-10-11-23-20-15-6-4-5-7-17(15)22(25)24(19)21(16)20/h4-11,13H,2-3,12H2,1H3
• InChIKey: ZTAZJIQRHJAGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butoxy-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-19-one
• IUPAC Traditional name: 5-butoxy-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-19-one

Database IDs

• PubChem SID: 164272890
• PubChem CID: 8016473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2703295
• LogD (pH = 7.4): 4.2732177
• Log P: 4.2732544
• Molar Refractivity: 100.2991 cm^3
• Polarizability: 42.456867 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds