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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide

C21H20N6O4 — CID 124765599

IUPAC2-[(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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1-n1cnnn1
InChIInChI=1S/C21H20N6O4/c1-31-16-5-2-10(6-15(16)27-9-22-24-25-27)23-17(28)8-26-20(29)18-11-3-4-12(14-7-13(11)14)19(18)21(26)30/h2-6,9,11-14,18-19H,7-8H2,1H3,(H,23,28)/t11-,12-,13-,14+,18+,19+/m0/s1
InChIKeyINWLFMOBACCNID-DPXVYKJRSA-N
MW420.43 g/mol
LogP0.66
Rot. Bonds5

About 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide

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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 124765599) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
PubChem CID124765599
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name2-[(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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1-n1cnnn1
InChIInChI=1S/C21H20N6O4/c1-31-16-5-2-10(6-15(16)27-9-22-24-25-27)23-17(28)8-26-20(29)18-11-3-4-12(14-7-13(11)14)19(18)21(26)30/h2-6,9,11-14,18-19H,7-8H2,1H3,(H,23,28)/t11-,12-,13-,14+,18+,19+/m0/s1
InChIKeyINWLFMOBACCNID-DPXVYKJRSA-N
XLogP0.66
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide with MolForge

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Related Compounds

2-[(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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 124765602
N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 44615707
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 119798058
N-(3,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124723099
N-[4-methoxy-3-(tetrazol-1-yl)phenyl]-3-methylbutanamide
CID 45491400
N-[4-methoxy-3-(tetrazol-1-yl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119798049
N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124716529
2-[(1R,2R,6R,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]acetamide
CID 100808267
2-[(1R,2S,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]acetamide
CID 100808264
N-(3-acetylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98330308
N-(2,4-dimethoxyphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98159653

Frequently Asked Questions

What is the IUPAC name of 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide (CID 124765599) is 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide is COc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1-n1cnnn1.
What is the InChIKey of 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is INWLFMOBACCNID-DPXVYKJRSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-31-16-5-2-10(6-15(16)27-9-22-24-25-27)23-17(28)8-26-20(29)18-11-3-4-12(14-7-13(11)14)19(18)21(26)30/h2-6,9,11-14,18-19H,7-8H2,1H3,(H,23,28)/t11-,12-,13-,14+,18+,19+/m0/s1.
What are the key properties of 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide?
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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 420.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxy-3-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 124765599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).