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

C26H21N3O3 — CID 98081348

IUPAC2-[[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
SMILESN#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O3/c27-12-16-3-1-2-4-17(16)14-32-18-7-5-15(6-8-18)13-28-29-25(30)23-19-9-10-20(22-11-21(19)22)24(23)26(29)31/h1-10,13,19-24H,11,14H2/b28-13+/t19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyPMMUZWPMXGIBDA-WJOWTCIJSA-N
MW423.47 g/mol
LogP3.52
Rot. Bonds5

About 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

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 (PubChem CID 98081348) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID98081348
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[[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
SMILESN#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O3/c27-12-16-3-1-2-4-17(16)14-32-18-7-5-15(6-8-18)13-28-29-25(30)23-19-9-10-20(22-11-21(19)22)24(23)26(29)31/h1-10,13,19-24H,11,14H2/b28-13+/t19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyPMMUZWPMXGIBDA-WJOWTCIJSA-N
XLogP3.52
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 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 with MolForge

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Related Compounds

2-[[2-bromo-4-[(Z)-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126373758
2-[[2-bromo-4-[(Z)-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126373760
(1R,2R,6S,7R,8S,10S)-4-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98079197
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
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763571
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124751659
2-[4-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]acetic acid
CID 124763312
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126084810
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98360589
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is PMMUZWPMXGIBDA-WJOWTCIJSA-N. The full InChI is InChI=1S/C26H21N3O3/c27-12-16-3-1-2-4-17(16)14-32-18-7-5-15(6-8-18)13-28-29-25(30)23-19-9-10-20(22-11-21(19)22)24(23)26(29)31/h1-10,13,19-24H,11,14H2/b28-13+/t19-,20-,21-,22-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98081348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).