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

• ChemBase ID: 214382
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c1(c(=N)n2c(cc1c1cc(OC)ccc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: COc1cccc(c1)c1cc2c3cc4OCOc4cc3CCn2c(=N)c1C#N
• InChI: InChI=1S/C22H17N3O3/c1-26-15-4-2-3-13(7-15)16-9-19-17-10-21-20(27-12-28-21)8-14(17)5-6-25(19)22(24)18(16)11-23/h2-4,7-10,24H,5-6,12H2,1H3
• InChIKey: WLYQITNBDFGSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164270292
• PubChem CID: 4869929

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7426836
• LogD (pH = 7.4): 2.505738
• Log P: 2.533712
• Molar Refractivity: 116.4654 cm^3
• Polarizability: 39.4599 Å^3
• Polar Surface Area: 78.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds