N-[4-(4-tert-butylphenoxy)phenyl]-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

C29H30N2O4 — CID 98106833

IUPACN-[4-(4-tert-butylphenoxy)phenyl]-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
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-29(2,3)16-4-8-18(9-5-16)35-19-10-6-17(7-11-19)30-24(32)15-31-27(33)25-20-12-13-21(23-14-22(20)23)26(25)28(31)34/h4-13,20-23,25-26H,14-15H2,1-3H3,(H,30,32)/t20-,21+,22-,23-,25+,26+/m1/s1
InChIKeySKNUNIQCENIODL-VMQDIAFOSA-N
MW470.57 g/mol
LogP4.77
Rot. Bonds5

About N-[4-(4-tert-butylphenoxy)phenyl]-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

N-[4-(4-tert-butylphenoxy)phenyl]-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 (PubChem CID 98106833) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenoxy)phenyl]-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.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenoxy)phenyl]-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
PubChem CID98106833
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC NameN-[4-(4-tert-butylphenoxy)phenyl]-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
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-29(2,3)16-4-8-18(9-5-16)35-19-10-6-17(7-11-19)30-24(32)15-31-27(33)25-20-12-13-21(23-14-22(20)23)26(25)28(31)34/h4-13,20-23,25-26H,14-15H2,1-3H3,(H,30,32)/t20-,21+,22-,23-,25+,26+/m1/s1
InChIKeySKNUNIQCENIODL-VMQDIAFOSA-N
XLogP4.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.77
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

N-[4-(4-tert-butylphenoxy)phenyl]-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124716567
N-[4-(4-tert-butylphenoxy)phenyl]-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98106829
2-[(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-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106878
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-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 100808330
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106879
2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 124719443
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
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98089693
2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 23197999
N-[4-(2,6-dimethylphenoxy)phenyl]-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 98106836
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113859

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenoxy)phenyl]-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?
The IUPAC name of N-[4-(4-tert-butylphenoxy)phenyl]-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 98106833) is N-[4-(4-tert-butylphenoxy)phenyl]-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.
What is the SMILES notation for N-[4-(4-tert-butylphenoxy)phenyl]-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?
The canonical SMILES for N-[4-(4-tert-butylphenoxy)phenyl]-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 is CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=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 N-[4-(4-tert-butylphenoxy)phenyl]-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?
The InChIKey is SKNUNIQCENIODL-VMQDIAFOSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-29(2,3)16-4-8-18(9-5-16)35-19-10-6-17(7-11-19)30-24(32)15-31-27(33)25-20-12-13-21(23-14-22(20)23)26(25)28(31)34/h4-13,20-23,25-26H,14-15H2,1-3H3,(H,30,32)/t20-,21+,22-,23-,25+,26+/m1/s1.
What are the key properties of N-[4-(4-tert-butylphenoxy)phenyl]-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?
N-[4-(4-tert-butylphenoxy)phenyl]-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 has a molecular weight of 470.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenoxy)phenyl]-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 is sourced from PubChem (CID 98106833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).