4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C17H19N5O — CID 18827279

IUPAC4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCN(C)C(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C17H19N5O/c1-15(2)16(3)6-7-17(15,14(23)22(4)5)13-12(16)20-10(8-18)11(9-19)21-13/h6-7H2,1-5H3
InChIKeyVSONFWSDTGGCRB-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.64
Rot. Bonds1

About 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18827279) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18827279
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCN(C)C(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C17H19N5O/c1-15(2)16(3)6-7-17(15,14(23)22(4)5)13-12(16)20-10(8-18)11(9-19)21-13/h6-7H2,1-5H3
InChIKeyVSONFWSDTGGCRB-UHFFFAOYSA-N
XLogP1.64
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18827279) is 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CN(C)C(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is VSONFWSDTGGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-15(2)16(3)6-7-17(15,14(23)22(4)5)13-12(16)20-10(8-18)11(9-19)21-13/h6-7H2,1-5H3.
What are the key properties of 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N,N,8,11,11-pentamethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).