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

C20H17N5O — CID 18834892

IUPAC4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H17N5O/c1-19(2)13-8-9-20(19,18(26)23-12-6-4-3-5-7-12)17-16(13)24-14(10-21)15(11-22)25-17/h3-7,13H,8-9H2,1-2H3,(H,23,26)
InChIKeyLJONAIPFVLGAHK-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.01
Rot. Bonds2

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

4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834892) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834892
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H17N5O/c1-19(2)13-8-9-20(19,18(26)23-12-6-4-3-5-7-12)17-16(13)24-14(10-21)15(11-22)25-17/h3-7,13H,8-9H2,1-2H3,(H,23,26)
InChIKeyLJONAIPFVLGAHK-UHFFFAOYSA-N
XLogP3.01
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18834892) is 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccccc1)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is LJONAIPFVLGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-19(2)13-8-9-20(19,18(26)23-12-6-4-3-5-7-12)17-16(13)24-14(10-21)15(11-22)25-17/h3-7,13H,8-9H2,1-2H3,(H,23,26).
What are the key properties of 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).