2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile

C25H24N4O3 — CID 21379803

IUPAC2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(-n2c(C)cc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C25H24N4O3/c1-11-7-15(13(3)28(11)25-20(9-26)12(2)14(4)32-25)10-27-29-23(30)21-16-5-6-17(19-8-18(16)19)22(21)24(29)31/h5-7,10,16-19,21-22H,8H2,1-4H3/b27-10+
InChIKeyZIRNAOODBVKKJS-YPXUMCKCSA-N
MW428.49 g/mol
LogP3.56
Rot. Bonds3

About 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile

2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 21379803) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
PubChem CID21379803
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(-n2c(C)cc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C25H24N4O3/c1-11-7-15(13(3)28(11)25-20(9-26)12(2)14(4)32-25)10-27-29-23(30)21-16-5-6-17(19-8-18(16)19)22(21)24(29)31/h5-7,10,16-19,21-22H,8H2,1-4H3/b27-10+
InChIKeyZIRNAOODBVKKJS-YPXUMCKCSA-N
XLogP3.56
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(1S,2S,6R,7S,8R,10R)-4-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124834057
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560
4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 100802689
4-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 124763473
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4543482
N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 6142217
2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126372137
(1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097474
(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818045
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713107
2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile
CID 100796803
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763293

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile (CID 21379803) is 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(-n2c(C)cc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is ZIRNAOODBVKKJS-YPXUMCKCSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-11-7-15(13(3)28(11)25-20(9-26)12(2)14(4)32-25)10-27-29-23(30)21-16-5-6-17(19-8-18(16)19)22(21)24(29)31/h5-7,10,16-19,21-22H,8H2,1-4H3/b27-10+.
What are the key properties of 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile?
2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 21379803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).