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

C17H19N5O — CID 18827271

IUPAC4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCCNC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C17H19N5O/c1-5-20-14(23)17-7-6-16(4,15(17,2)3)12-13(17)22-11(9-19)10(8-18)21-12/h5-7H2,1-4H3,(H,20,23)
InChIKeyPDSLYRIBELMCKS-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.69
Rot. Bonds2

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

4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18827271) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18827271
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCCNC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C17H19N5O/c1-5-20-14(23)17-7-6-16(4,15(17,2)3)12-13(17)22-11(9-19)10(8-18)21-12/h5-7H2,1-4H3,(H,20,23)
InChIKeyPDSLYRIBELMCKS-UHFFFAOYSA-N
XLogP1.69
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18827271) is 4,5-dicyano-N-ethyl-8,11,11-trimethyl-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-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CCNC(=O)C12CCC(C)(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is PDSLYRIBELMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-5-20-14(23)17-7-6-16(4,15(17,2)3)12-13(17)22-11(9-19)10(8-18)21-12/h5-7H2,1-4H3,(H,20,23).
What are the key properties of 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-N-ethyl-8,11,11-trimethyl-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 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18827271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).