2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C30H26N4O3 — CID 4281419

IUPAC2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C30H26N4O3/c1-18-13-24(16-32-34-29(35)27-20-7-8-21(14-20)28(27)30(34)36)19(2)33(18)25-9-11-26(12-10-25)37-17-23-6-4-3-5-22(23)15-31/h3-13,16,20-21,27-28H,14,17H2,1-2H3
InChIKeyKWSSEMUAJNNDRQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.69
Rot. Bonds6

About 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 4281419) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
PubChem CID4281419
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C30H26N4O3/c1-18-13-24(16-32-34-29(35)27-20-7-8-21(14-20)28(27)30(34)36)19(2)33(18)25-9-11-26(12-10-25)37-17-23-6-4-3-5-22(23)15-31/h3-13,16,20-21,27-28H,14,17H2,1-2H3
InChIKeyKWSSEMUAJNNDRQ-UHFFFAOYSA-N
XLogP4.69
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411134
2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126411070
4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126408602
2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 3774970
2-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126408773
4-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5095298
methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
CID 126412877
2-[[4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6280767
2-[[4-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6535188
2-[[4-[(E)-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 98081348
(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409069
2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126284405

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 4281419) is 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is Cc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The InChIKey is KWSSEMUAJNNDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-18-13-24(16-32-34-29(35)27-20-7-8-21(14-20)28(27)30(34)36)19(2)33(18)25-9-11-26(12-10-25)37-17-23-6-4-3-5-22(23)15-31/h3-13,16,20-21,27-28H,14,17H2,1-2H3.
What are the key properties of 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 490.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 4281419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).