6-imino-4-(2-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,10,12(16)-pentaene-5-carbonitrile

• ChemBase ID: 213726
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c1(c(cc2n(c1=N)CCc1c2cc2c(c1)OCO2)c1c(OC)cccc1)C#N
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1ccccc1OC
• InChI: InChI=1S/C22H17N3O3/c1-26-19-5-3-2-4-14(19)16-9-18-15-10-21-20(27-12-28-21)8-13(15)6-7-25(18)22(24)17(16)11-23/h2-5,8-10,24H,6-7,12H2,1H3
• InChIKey: DQHAOTFIYMFHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-4-(2-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,10,12(16)-pentaene-5-carbonitrile
• IUPAC Traditional name: 6-imino-4-(2-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,10,12(16)-pentaene-5-carbonitrile

Database IDs

• PubChem SID: 164269636
• PubChem CID: 4868831

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7872491
• LogD (pH = 7.4): 2.508958
• Log P: 2.533712
• Molar Refractivity: 116.4654 cm^3
• Polarizability: 39.461533 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