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

C22H21N5O2 — CID 18827328

IUPAC4,5-dicyano-N-(4-methoxyphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOc1ccc(NC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H21N5O2/c1-20(2)21(3)9-10-22(20,18-17(21)26-15(11-23)16(12-24)27-18)19(28)25-13-5-7-14(29-4)8-6-13/h5-8H,9-10H2,1-4H3,(H,25,28)
InChIKeyVTAFGNKDGYPYBE-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 18827328) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-dicyano-N-(4-methoxyphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18827328
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4,5-dicyano-N-(4-methoxyphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOc1ccc(NC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H21N5O2/c1-20(2)21(3)9-10-22(20,18-17(21)26-15(11-23)16(12-24)27-18)19(28)25-13-5-7-14(29-4)8-6-13/h5-8H,9-10H2,1-4H3,(H,25,28)
InChIKeyVTAFGNKDGYPYBE-UHFFFAOYSA-N
XLogP3.20
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
methyl 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18827357
N-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827314
(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 7335442
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
(1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 42578650
(1S,12R)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 98071228
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
N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827215
6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5198841
N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728750
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)C23CCC(C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is VTAFGNKDGYPYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-20(2)21(3)9-10-22(20,18-17(21)26-15(11-23)16(12-24)27-18)19(28)25-13-5-7-14(29-4)8-6-13/h5-8H,9-10H2,1-4H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 387.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18827328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).