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

C26H24N2O3 — CID 98285413

IUPACN-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(C)c(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)c1
InChIInChI=1S/C26H24N2O3/c1-13-3-4-14(2)21(11-13)27-24(29)15-5-7-16(8-6-15)28-25(30)22-17-9-10-18(20-12-19(17)20)23(22)26(28)31/h3-11,17-20,22-23H,12H2,1-2H3,(H,27,29)/t17-,18+,19-,20-,22+,23+/m1/s1
InChIKeyPPOSAODYGAQASC-KLNNNFBISA-N
MW412.49 g/mol
LogP4.11
Rot. Bonds3

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

N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 98285413) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID98285413
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC NameN-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(C)c(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)c1
InChIInChI=1S/C26H24N2O3/c1-13-3-4-14(2)21(11-13)27-24(29)15-5-7-16(8-6-15)28-25(30)22-17-9-10-18(20-12-19(17)20)23(22)26(28)31/h3-11,17-20,22-23H,12H2,1-2H3,(H,27,29)/t17-,18+,19-,20-,22+,23+/m1/s1
InChIKeyPPOSAODYGAQASC-KLNNNFBISA-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-chloro-4-methylphenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 4594396
N-(2,4-dimethylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278065
N-(4-bromo-2,3-dimethylphenyl)-4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98322442
N-(3-chloro-2-methylphenyl)-4-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124771326
N-(2,4-dichlorophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98284526
N-(2,4-dichlorophenyl)-4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124712826
N-(4-chloro-2-hydroxyphenyl)-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719885
N-(4-bromo-3-chloro-2-methylphenyl)-4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279984
N-(4-bromo-2-ethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98322446
N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3845686
N-(3,4-dichlorophenyl)-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 3770810
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124717645

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 98285413) is N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,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-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is Cc1ccc(C)c(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)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
The InChIKey is PPOSAODYGAQASC-KLNNNFBISA-N. The full InChI is InChI=1S/C26H24N2O3/c1-13-3-4-14(2)21(11-13)27-24(29)15-5-7-16(8-6-15)28-25(30)22-17-9-10-18(20-12-19(17)20)23(22)26(28)31/h3-11,17-20,22-23H,12H2,1-2H3,(H,27,29)/t17-,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
N-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,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-(2,5-dimethylphenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 98285413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).