6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C80H109F5N6O18 — CID 159672142

IUPAC6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)NC(=O)C12CCC(C)(C(=O)O1)C(C)(C)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H23NO6.C17H27NO4.C17H27NO2.C16H20N2O4.C13H12F5NO2/c1-5-17(2,3)16(22)18-13(19)11-7-6-8-10(9(7)14(20)23-4)15(21)24-12(8)11;1-7-14(2,3)11(19)18-12(20)17-9-8-16(6,13(21)22-17)15(4,5)10-17;1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-4-15(2,3)13(20)18-12(19)10-8-5-9-11(10)22-14(21)16(9,6-8)7-17;1-4-13(2,3)12(21)19-11(20)5-6(14)8(16)10(18)9(17)7(5)15/h7-12H,5-6H2,1-4H3,(H,18,19,22);7-10H2,1-6H3,(H,18,19,20);11-13H,4-10H2,1-3H3,(H,18,19,20);8-11H,4-6H2,1-3H3,(H,18,19,20);4H2,1-3H3,(H,19,20,21)
InChIKeyMUDCIFGSORPUNU-UHFFFAOYSA-N
MW1537.77 g/mol
LogP10.75
Rot. Bonds16

About 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159672142) has the molecular formula C80H109F5N6O18 and a molecular weight of 1537.77 g/mol. Its IUPAC name is 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID159672142
Molecular FormulaC80H109F5N6O18
Molecular Weight1537.77 g/mol
Exact Mass1536.77
IUPAC Name6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)NC(=O)C12CCC(C)(C(=O)O1)C(C)(C)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H23NO6.C17H27NO4.C17H27NO2.C16H20N2O4.C13H12F5NO2/c1-5-17(2,3)16(22)18-13(19)11-7-6-8-10(9(7)14(20)23-4)15(21)24-12(8)11;1-7-14(2,3)11(19)18-12(20)17-9-8-16(6,13(21)22-17)15(4,5)10-17;1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-4-15(2,3)13(20)18-12(19)10-8-5-9-11(10)22-14(21)16(9,6-8)7-17;1-4-13(2,3)12(21)19-11(20)5-6(14)8(16)10(18)9(17)7(5)15/h7-12H,5-6H2,1-4H3,(H,18,19,22);7-10H2,1-6H3,(H,18,19,20);11-13H,4-10H2,1-3H3,(H,18,19,20);8-11H,4-6H2,1-3H3,(H,18,19,20);4H2,1-3H3,(H,19,20,21)
InChIKeyMUDCIFGSORPUNU-UHFFFAOYSA-N
XLogP10.75
TPSA359.84 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.77
LogP ≤ 510.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159672142) is 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)NC(=O)C12CCC(C)(C(=O)O1)C(C)(C)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)NC(=O)C1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MUDCIFGSORPUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6.C17H27NO4.C17H27NO2.C16H20N2O4.C13H12F5NO2/c1-5-17(2,3)16(22)18-13(19)11-7-6-8-10(9(7)14(20)23-4)15(21)24-12(8)11;1-7-14(2,3)11(19)18-12(20)17-9-8-16(6,13(21)22-17)15(4,5)10-17;1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-4-15(2,3)13(20)18-12(19)10-8-5-9-11(10)22-14(21)16(9,6-8)7-17;1-4-13(2,3)12(21)19-11(20)5-6(14)8(16)10(18)9(17)7(5)15/h7-12H,5-6H2,1-4H3,(H,18,19,22);7-10H2,1-6H3,(H,18,19,20);11-13H,4-10H2,1-3H3,(H,18,19,20);8-11H,4-6H2,1-3H3,(H,18,19,20);4H2,1-3H3,(H,19,20,21).
What are the key properties of 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1537.77 g/mol, XLogP of 10.75, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-(2,2-dimethylbutanoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxamide;N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;N-(2,2-dimethylbutanoyl)-2,3,4,5,6-pentafluorobenzamide;N-(2,2-dimethylbutanoyl)-4,5,5-trimethyl-3-oxo-2-oxabicyclo[2.2.2]octane-1-carboxamide;methyl 2-(2,2-dimethylbutanoylcarbamoyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159672142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).