5-({6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl}methyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 183929
• Molecular Formular: C29H32N2O3
• Molecular Mass: 456.57598
• Monoisotopic Mass: 456.24129289
• SMILES: c12c(c(c(c(=O)o2)Cc2c(c3c4c(c2)CCCN4CCC3)O)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: Oc1c(cc2c3c1CCCN3CCC2)Cc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C29H32N2O3/c1-17-23-15-19-7-3-11-31-13-5-9-22(26(19)31)28(23)34-29(33)24(17)16-20-14-18-6-2-10-30-12-4-8-21(25(18)30)27(20)32/h14-15,32H,2-13,16H2,1H3
• InChIKey: MXGPAZJAPWYDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}methyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 5-({6-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}methyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164239839
• PubChem CID: 1778667

CALCULATED PROPERTIES

• Acid pKa: 10.117219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8872385
• LogD (pH = 7.4): 5.9059463
• Log P: 5.907028
• Molar Refractivity: 137.3642 cm^3
• Polarizability: 50.726727 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds