methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate

C24H20N2O5 — CID 99721412

IUPACmethyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)o2)c1
InChIInChI=1S/C24H20N2O5/c1-30-24(29)13-4-2-3-12(9-13)19-8-5-14(31-19)11-25-26-22(27)20-15-6-7-16(18-10-17(15)18)21(20)23(26)28/h2-9,11,15-18,20-21H,10H2,1H3/b25-11-/t15-,16-,17-,18+,20-,21+/m1/s1
InChIKeySSOHBSMLZMYBDC-ZMRBPZLTSA-N
MW416.43 g/mol
LogP3.12
Rot. Bonds4

About methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate

methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 99721412) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID99721412
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Namemethyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)o2)c1
InChIInChI=1S/C24H20N2O5/c1-30-24(29)13-4-2-3-12(9-13)19-8-5-14(31-19)11-25-26-22(27)20-15-6-7-16(18-10-17(15)18)21(20)23(26)28/h2-9,11,15-18,20-21H,10H2,1H3/b25-11-/t15-,16-,17-,18+,20-,21+/m1/s1
InChIKeySSOHBSMLZMYBDC-ZMRBPZLTSA-N
XLogP3.12
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.12
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'}

Analyze methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate with MolForge

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Related Compounds

(1R,2S,6R,7R,8S,10R)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721108
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98104926
ethyl 2-chloro-5-[5-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2927930
4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 71950812
3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
(1R,2S,6R,7R,8S,10S)-4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072553
(1S,2S,6R,7R,8S,10R)-4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 11864010
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093067
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371
methyl 4-chloro-3-[5-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 4621393

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate (CID 99721412) is methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is SSOHBSMLZMYBDC-ZMRBPZLTSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-30-24(29)13-4-2-3-12(9-13)19-8-5-14(31-19)11-25-26-22(27)20-15-6-7-16(18-10-17(15)18)21(20)23(26)28/h2-9,11,15-18,20-21H,10H2,1H3/b25-11-/t15-,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate?
methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 416.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 99721412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).