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

C22H21N5O — CID 18834840

IUPAC4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCCc1ccc(NC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H21N5O/c1-4-13-5-7-14(8-6-13)25-20(28)22-10-9-15(21(22,2)3)18-19(22)27-17(12-24)16(11-23)26-18/h5-8,15H,4,9-10H2,1-3H3,(H,25,28)
InChIKeyZLRLECLOJLKMOY-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.58
Rot. Bonds3

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

4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834840) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834840
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCCc1ccc(NC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H21N5O/c1-4-13-5-7-14(8-6-13)25-20(28)22-10-9-15(21(22,2)3)18-19(22)27-17(12-24)16(11-23)26-18/h5-8,15H,4,9-10H2,1-3H3,(H,25,28)
InChIKeyZLRLECLOJLKMOY-UHFFFAOYSA-N
XLogP3.58
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4,5-dicyano-N-(9-ethylcarbazol-3-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834832
4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834813
4,5-dicyano-11,11-dimethyl-N-pyridin-2-yl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834956
(1S,8R)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 23309784
4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834915
(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98153118
4,5-dicyano-11,11-dimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834949
N-(4-bromophenyl)-6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834740
4,5-dicyano-N-(4-methoxyphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827328
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
(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98073040

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18834840) is 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-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-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CCc1ccc(NC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1.
What is the InChIKey of 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is ZLRLECLOJLKMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-4-13-5-7-14(8-6-13)25-20(28)22-10-9-15(21(22,2)3)18-19(22)27-17(12-24)16(11-23)26-18/h5-8,15H,4,9-10H2,1-3H3,(H,25,28).
What are the key properties of 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).