(5E)-1-tert-butyl-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: 194634
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N1(C(=O)/C(=C/c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)NC1=O)C(C)(C)C
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C/c1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)C(C)(C)C
• InChI: InChI=1S/C25H27N3O5/c1-13-16-11-14-7-5-9-27-10-6-8-15(19(14)27)20(16)33-23(31)17(13)12-18-21(29)26-24(32)28(22(18)30)25(2,3)4/h11-12H,5-10H2,1-4H3,(H,26,29,32)/b18-12+
• InChIKey: GGUMEARDDSFIEN-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-tert-butyl-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: (5E)-1-tert-butyl-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: 164250544
• PubChem CID: 1748277

CALCULATED PROPERTIES

• Acid pKa: 8.071514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.040456
• LogD (pH = 7.4): 2.9640396
• Log P: 3.0469348
• Molar Refractivity: 124.1618 cm^3
• Polarizability: 46.25186 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds