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

• ChemBase ID: 214032
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(c(=N)n2c(cc1c1ccc(N(C)C)cc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H20N4O2/c1-26(2)16-5-3-14(4-6-16)17-10-20-18-11-22-21(28-13-29-22)9-15(18)7-8-27(20)23(25)19(17)12-24/h3-6,9-11,25H,7-8,13H2,1-2H3
• InChIKey: VPZRQSZVTTUENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)phenyl]-6-imino-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: 4-[4-(dimethylamino)phenyl]-6-imino-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: 164269942
• PubChem CID: 4869330

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9637362
• LogD (pH = 7.4): 2.7699006
• Log P: 2.799427
• Molar Refractivity: 124.4308 cm^3
• Polarizability: 41.761536 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds