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

C28H26N6O3 — CID 177247970

IUPAC3-[[(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
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@@]1(C)O[C@@H]3CC[C@@H]3N1C2=O
InChIInChI=1S/C28H26N6O3/c1-15-9-17(5-4-8-29)10-16(2)22(15)36-23-20-21(24(35)34-18-6-7-19(18)37-26(20,34)3)31-25(32-23)33-28-11-27(12-28,13-28)14-30/h4-5,9-10,18-19H,6-7,11-13H2,1-3H3,(H,31,32,33)/b5-4+/t18-,19+,26+,27?,28?/m0/s1
InChIKeyYDFCTSJSXMYHKE-DESLFAJKSA-N
MW494.56 g/mol
LogP4.47
Rot. Bonds5

About 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

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 (PubChem CID 177247970) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID177247970
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name3-[[(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
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@@]1(C)O[C@@H]3CC[C@@H]3N1C2=O
InChIInChI=1S/C28H26N6O3/c1-15-9-17(5-4-8-29)10-16(2)22(15)36-23-20-21(24(35)34-18-6-7-19(18)37-26(20,34)3)31-25(32-23)33-28-11-27(12-28,13-28)14-30/h4-5,9-10,18-19H,6-7,11-13H2,1-3H3,(H,31,32,33)/b5-4+/t18-,19+,26+,27?,28?/m0/s1
InChIKeyYDFCTSJSXMYHKE-DESLFAJKSA-N
XLogP4.47
TPSA124.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-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-[[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-[[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
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-[[(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-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]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248115
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@@]1(C)O[C@@H]3CC[C@@H]3N1C2=O.
What is the InChIKey of 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?
The InChIKey is YDFCTSJSXMYHKE-DESLFAJKSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-15-9-17(5-4-8-29)10-16(2)22(15)36-23-20-21(24(35)34-18-6-7-19(18)37-26(20,34)3)31-25(32-23)33-28-11-27(12-28,13-28)14-30/h4-5,9-10,18-19H,6-7,11-13H2,1-3H3,(H,31,32,33)/b5-4+/t18-,19+,26+,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).