2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide

C21H22N2O4 — CID 3740255

IUPAC2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-10(19(24)22-11-3-5-12(27-2)6-4-11)23-20(25)17-13-7-8-14(16-9-15(13)16)18(17)21(23)26/h3-8,10,13-18H,9H2,1-2H3,(H,22,24)
InChIKeyJOQQJANBTSRGTP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.08
Rot. Bonds4

About 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide

2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide (PubChem CID 3740255) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide
PubChem CID3740255
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-10(19(24)22-11-3-5-12(27-2)6-4-11)23-20(25)17-13-7-8-14(16-9-15(13)16)18(17)21(23)26/h3-8,10,13-18H,9H2,1-2H3,(H,22,24)
InChIKeyJOQQJANBTSRGTP-UHFFFAOYSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]propanamide
CID 2224063
(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]propanamide
CID 124713338
methyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 124713866
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-fluorophenyl)propanamide
CID 3828495
(2S)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124716067
(2R)-N-(4-chlorophenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124722243
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98279643
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
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-nitrophenyl)propanamide
CID 98279458
butyl 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 124712530
(2R)-2-[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 100808352
(2R)-2-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 100808354

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide (CID 3740255) is 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1.
What is the InChIKey of 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide?
The InChIKey is JOQQJANBTSRGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-10(19(24)22-11-3-5-12(27-2)6-4-11)23-20(25)17-13-7-8-14(16-9-15(13)16)18(17)21(23)26/h3-8,10,13-18H,9H2,1-2H3,(H,22,24).
What are the key properties of 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide?
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide has a molecular weight of 366.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 3740255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).