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

C27H26N2O3 — CID 98320323

IUPACN-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
SMILESCc1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)c1C
InChIInChI=1S/C27H26N2O3/c1-15-7-6-10-22(16(15)2)28(25(30)17-8-4-3-5-9-17)14-29-26(31)23-18-11-12-19(21-13-20(18)21)24(23)27(29)32/h3-12,18-21,23-24H,13-14H2,1-2H3/t18-,19+,20-,21-,23+,24-/m1/s1
InChIKeyGRSGMORQJVKUDN-DRRJAYDASA-N
MW426.52 g/mol
LogP3.96
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide (PubChem CID 98320323) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
PubChem CID98320323
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC NameN-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
SMILESCc1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)c1C
InChIInChI=1S/C27H26N2O3/c1-15-7-6-10-22(16(15)2)28(25(30)17-8-4-3-5-9-17)14-29-26(31)23-18-11-12-19(21-13-20(18)21)24(23)27(29)32/h3-12,18-21,23-24H,13-14H2,1-2H3/t18-,19+,20-,21-,23+,24-/m1/s1
InChIKeyGRSGMORQJVKUDN-DRRJAYDASA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
CID 3393138
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106128
N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 98106222
N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
CID 124712425
N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methylphenyl)benzamide
CID 3616949
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 3719137
4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646298
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 100807946
N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646535
N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 100807954
N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 19646512
N-[[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 98106628

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide (CID 98320323) is N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide is Cc1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
The InChIKey is GRSGMORQJVKUDN-DRRJAYDASA-N. The full InChI is InChI=1S/C27H26N2O3/c1-15-7-6-10-22(16(15)2)28(25(30)17-8-4-3-5-9-17)14-29-26(31)23-18-11-12-19(21-13-20(18)21)24(23)27(29)32/h3-12,18-21,23-24H,13-14H2,1-2H3/t18-,19+,20-,21-,23+,24-/m1/s1.
What are the key properties of N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide?
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide is sourced from PubChem (CID 98320323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).