1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 198427
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: C\1(=C\c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)N(C(=O)NC1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=O)NC(=O)/C(=C\c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C1=O
• InChI: InChI=1S/C27H31N3O5/c1-3-4-5-6-13-30-25(32)21(24(31)28-27(30)34)15-20-16(2)19-14-17-9-7-11-29-12-8-10-18(22(17)29)23(19)35-26(20)33/h14-15H,3-13H2,1-2H3,(H,28,31,34)
• InChIKey: QGGDNCUFYVGABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-hexyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164254337
• PubChem CID: 3744307

CALCULATED PROPERTIES

• Acid pKa: 8.083754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1995645
• LogD (pH = 7.4): 4.125212
• Log P: 4.206012
• Molar Refractivity: 133.4318 cm^3
• Polarizability: 49.922356 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds