3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C27H26N6O2S — CID 177247982

IUPAC3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C1(C)SCCCN1C2=O
InChIInChI=1S/C27H26N6O2S/c1-16-10-18(6-4-7-28)11-17(2)21(16)35-22-19-20(23(34)33-8-5-9-36-25(19,33)3)30-24(31-22)32-27-12-26(13-27,14-27)15-29/h4,6,10-11H,5,8-9,12-14H2,1-3H3,(H,30,31,32)/b6-4+
InChIKeyTXRVVFCKKYISST-GQCTYLIASA-N
MW498.61 g/mol
LogP5.05
Rot. Bonds5

About 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247982) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID177247982
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C1(C)SCCCN1C2=O
InChIInChI=1S/C27H26N6O2S/c1-16-10-18(6-4-7-28)11-17(2)21(16)35-22-19-20(23(34)33-8-5-9-36-25(19,33)3)30-24(31-22)32-27-12-26(13-27,14-27)15-29/h4,6,10-11H,5,8-9,12-14H2,1-3H3,(H,30,31,32)/b6-4+
InChIKeyTXRVVFCKKYISST-GQCTYLIASA-N
XLogP5.05
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile with MolForge

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Related Compounds

3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248078
3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248046
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,5-dimethyl-6-(1-methylpyrazol-4-yl)-7-oxopyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247921
3-[[(1R,10S,13R)-3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-methyl-8-oxo-14-oxa-4,6,9-triazatetracyclo[7.5.0.02,7.010,13]tetradeca-2(7),3,5-trien-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247970
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-6-[(1S,3R)-3-hydroxycyclopentyl]-5-methyl-7-oxopyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247952
3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248186
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248138
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247829
3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247960
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248057
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248394
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247894

Frequently Asked Questions

What is the IUPAC name of 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247982) is 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C1(C)SCCCN1C2=O.
What is the InChIKey of 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is TXRVVFCKKYISST-GQCTYLIASA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-16-10-18(6-4-7-28)11-17(2)21(16)35-22-19-20(23(34)33-8-5-9-36-25(19,33)3)30-24(31-22)32-27-12-26(13-27,14-27)15-29/h4,6,10-11H,5,8-9,12-14H2,1-3H3,(H,30,31,32)/b6-4+.
What are the key properties of 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 498.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).