N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

C26H24N2O3 — CID 99719336

IUPACN-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C
InChIInChI=1S/C26H24N2O3/c1-13-7-8-15(11-14(13)2)27-24(29)18-5-3-4-6-21(18)28-25(30)22-16-9-10-17(20-12-19(16)20)23(22)26(28)31/h3-11,16-17,19-20,22-23H,12H2,1-2H3,(H,27,29)/t16-,17-,19-,20+,22-,23-/m1/s1
InChIKeyAMZDKPJJASZWNB-GYQXVMMRSA-N
MW412.49 g/mol
LogP4.11
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 99719336) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID99719336
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC NameN-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C
InChIInChI=1S/C26H24N2O3/c1-13-7-8-15(11-14(13)2)27-24(29)18-5-3-4-6-21(18)28-25(30)22-16-9-10-17(20-12-19(16)20)23(22)26(28)31/h3-11,16-17,19-20,22-23H,12H2,1-2H3,(H,27,29)/t16-,17-,19-,20+,22-,23-/m1/s1
InChIKeyAMZDKPJJASZWNB-GYQXVMMRSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947205
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-(3-methoxyphenyl)benzamide
CID 98148894
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124722450
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-[2-(trifluoromethyl)phenyl]benzamide
CID 98148827
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
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
N-(3-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 4594396
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 1311219
N-(5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645767
(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135
(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942118

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 99719336) is N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is Cc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The InChIKey is AMZDKPJJASZWNB-GYQXVMMRSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-13-7-8-15(11-14(13)2)27-24(29)18-5-3-4-6-21(18)28-25(30)22-16-9-10-17(20-12-19(16)20)23(22)26(28)31/h3-11,16-17,19-20,22-23H,12H2,1-2H3,(H,27,29)/t16-,17-,19-,20+,22-,23-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 99719336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).