ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate

C27H30N2O5 — CID 98166014

IUPACethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C27H30N2O5/c1-2-34-27(33)15-3-7-16(8-4-15)28-24(30)14-5-9-17(10-6-14)29-25(31)22-18-11-12-19(21-13-20(18)21)23(22)26(29)32/h3-4,7-8,11-12,14,17-23H,2,5-6,9-10,13H2,1H3,(H,28,30)/t14?,17?,18-,19+,20-,21-,22+,23-/m1/s1
InChIKeyFDEXGLDEAIYGJL-VIWDMGCKSA-N
MW462.55 g/mol
LogP3.41
Rot. Bonds5

About ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate

ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 98166014) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
PubChem CID98166014
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nameethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C27H30N2O5/c1-2-34-27(33)15-3-7-16(8-4-15)28-24(30)14-5-9-17(10-6-14)29-25(31)22-18-11-12-19(21-13-20(18)21)23(22)26(29)32/h3-4,7-8,11-12,14,17-23H,2,5-6,9-10,13H2,1H3,(H,28,30)/t14?,17?,18-,19+,20-,21-,22+,23-/m1/s1
InChIKeyFDEXGLDEAIYGJL-VIWDMGCKSA-N
XLogP3.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 98166012
4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 98269760
N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 98189042
4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 124714266
4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-phenylcyclohexane-1-carboxamide
CID 98157524
ethyl 4-[[2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 23198009
ethyl 4-[[2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 98090119
ethyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 124715115
ethyl 4-[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 98322220
4-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 124712980
ethyl 4-[[3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98284585
propyl 4-[[(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 98278793

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate (CID 98166014) is ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is FDEXGLDEAIYGJL-VIWDMGCKSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-34-27(33)15-3-7-16(8-4-15)28-24(30)14-5-9-17(10-6-14)29-25(31)22-18-11-12-19(21-13-20(18)21)23(22)26(29)32/h3-4,7-8,11-12,14,17-23H,2,5-6,9-10,13H2,1H3,(H,28,30)/t14?,17?,18-,19+,20-,21-,22+,23-/m1/s1.
What are the key properties of ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate?
ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 98166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).