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

C20H18N6O — CID 18834835

IUPAC4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)NCc1cccnc1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H18N6O/c1-19(2)13-5-6-20(19,18(27)24-11-12-4-3-7-23-10-12)17-16(13)25-14(8-21)15(9-22)26-17/h3-4,7,10,13H,5-6,11H2,1-2H3,(H,24,27)
InChIKeyLFARMQMRDAJANW-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.09
Rot. Bonds3

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

4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834835) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834835
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)NCc1cccnc1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H18N6O/c1-19(2)13-5-6-20(19,18(27)24-11-12-4-3-7-23-10-12)17-16(13)25-14(8-21)15(9-22)26-17/h3-4,7,10,13H,5-6,11H2,1-2H3,(H,24,27)
InChIKeyLFARMQMRDAJANW-UHFFFAOYSA-N
XLogP2.09
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Related Compounds

1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18834941
1-N-propyl-1-N'-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970227
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
3,5-dimethyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide
CID 6468967
1-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(pyridin-3-ylmethyl)urea
CID 96520014
(15R)-15-methyl-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1253739
(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086101
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 51155660
2-(benzylamino)-7-methyl-N-(pyridin-3-ylmethyl)-5,6-dihydrocyclopenta[d]pyrimidine-7-carboxamide
CID 134811259
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 60610661

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18834835) is 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)C2CCC1(C(=O)NCc1cccnc1)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is LFARMQMRDAJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-19(2)13-5-6-20(19,18(27)24-11-12-4-3-7-23-10-12)17-16(13)25-14(8-21)15(9-22)26-17/h3-4,7,10,13H,5-6,11H2,1-2H3,(H,24,27).
What are the key properties of 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).