14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde

• ChemBase ID: 306175
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: N1(c2c3c(CC1)c(c(c(c3c1c(c2)cccc1)OC)OC)OC)C=O
• Canonical SMILES: O=CN1CCc2c3c1cc1ccccc1c3c(c(c2OC)OC)OC
• InChI: InChI=1S/C20H19NO4/c1-23-18-14-8-9-21(11-22)15-10-12-6-4-5-7-13(12)17(16(14)15)19(24-2)20(18)25-3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: MFDBXVVOEUJCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
• IUPAC Traditional name: 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
• Synonyms: Dehydroformouregine

Database IDs

• CAS Number: 107633-69-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5721517
• LogD (pH = 7.4): 2.5721517
• Log P: 2.5721517
• Molar Refractivity: 95.146 cm^3
• Polarizability: 38.908863 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder