13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

C20H22N6OSe — CID 44615743

IUPAC13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1C1C2(C#N)CN(C)CC1(C#N)C1=NCN(C)CN1C2=[Se]
InChIInChI=1S/C20H22N6OSe/c1-24-10-19(8-21)16(14-6-4-5-7-15(14)27-3)20(9-22,11-24)18(28)26-13-25(2)12-23-17(19)26/h4-7,16H,10-13H2,1-3H3
InChIKeyQAQGIFVSOUYWEI-UHFFFAOYSA-N
MW441.40 g/mol
LogP0.62
Rot. Bonds2

About 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 44615743) has the molecular formula C20H22N6OSe and a molecular weight of 441.40 g/mol. Its IUPAC name is 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

Compound Name13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
PubChem CID44615743
Molecular FormulaC20H22N6OSe
Molecular Weight441.40 g/mol
Exact Mass442.10
IUPAC Name13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1C1C2(C#N)CN(C)CC1(C#N)C1=NCN(C)CN1C2=[Se]
InChIInChI=1S/C20H22N6OSe/c1-24-10-19(8-21)16(14-6-4-5-7-15(14)27-3)20(9-22,11-24)18(28)26-13-25(2)12-23-17(19)26/h4-7,16H,10-13H2,1-3H3
InChIKeyQAQGIFVSOUYWEI-UHFFFAOYSA-N
XLogP0.62
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98451544
(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98451553
(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98214086
(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 124771248
(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98368232
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
4-(2-methoxyphenyl)-1-methylpyrrolidin-3-amine
CID 82395877
5-(2-methoxyphenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 70508569
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352702
cis-(1R,2R)-2-(2-methoxyphenyl)cyclopropan-1-amine
CID 39235873
1-methoxy-2-(2-propan-2-ylcyclopropyl)benzene
CID 139322901

Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The IUPAC name of 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 44615743) is 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.
What is the SMILES notation for 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The canonical SMILES for 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is COc1ccccc1C1C2(C#N)CN(C)CC1(C#N)C1=NCN(C)CN1C2=[Se].
What is the InChIKey of 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The InChIKey is QAQGIFVSOUYWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OSe/c1-24-10-19(8-21)16(14-6-4-5-7-15(14)27-3)20(9-22,11-24)18(28)26-13-25(2)12-23-17(19)26/h4-7,16H,10-13H2,1-3H3.
What are the key properties of 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 441.40 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 44615743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).