6-imino-4-(6-methoxy-4-oxo-4H-chromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

• ChemBase ID: 214211
• Molecular Formular: C25H17N3O5
• Molecular Mass: 439.41958
• Monoisotopic Mass: 439.11682066
• SMILES: c1(c(c(=N)n2c(c1)c1c(cc3c(c1)OCO3)CC2)C#N)c1c(=O)c2c(oc1)ccc(c2)OC
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1coc2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C25H17N3O5/c1-30-14-2-3-21-17(7-14)24(29)19(11-31-21)16-8-20-15-9-23-22(32-12-33-23)6-13(15)4-5-28(20)25(27)18(16)10-26/h2-3,6-9,11,27H,4-5,12H2,1H3
• InChIKey: LTHRQQLMUCDAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-4-(6-methoxy-4-oxo-4H-chromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile
• IUPAC Traditional name: 6-imino-4-(6-methoxy-4-oxochromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

Database IDs

• PubChem SID: 164270121
• PubChem CID: 4869655

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.3065922
• LogD (pH = 7.4): 1.9536027
• Log P: 1.9733424
• Molar Refractivity: 131.0114 cm^3
• Polarizability: 44.70193 Å^3
• Polar Surface Area: 104.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds