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

C24H23N3O3 — CID 46934101

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-12-3-4-13(2)26(12)15-7-5-14(6-8-15)22(28)25-27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-10,16-21H,11H2,1-2H3,(H,25,28)/t16-,17+,18+,19-,20-,21+
InChIKeyFJOBJIMDJVLVLO-QUTUUGMOSA-N
MW401.47 g/mol
LogP2.79
Rot. Bonds3

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

4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 46934101) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 Name4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
PubChem CID46934101
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-12-3-4-13(2)26(12)15-7-5-14(6-8-15)22(28)25-27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-10,16-21H,11H2,1-2H3,(H,25,28)/t16-,17+,18+,19-,20-,21+
InChIKeyFJOBJIMDJVLVLO-QUTUUGMOSA-N
XLogP2.79
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]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-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzamide
CID 71588706
4-bromo-N-[(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 98119767
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
4-chloro-N-[(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 7005201
4-chloro-N-[(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 98044767
N-[(1S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 131841737
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 124724686
4-cyano-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11232864
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-(trifluoromethyl)benzamide
CID 25101755
N-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
CID 66677717
N-[(1R,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]pyridine-4-carboxamide
CID 21311409

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 46934101) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 FJOBJIMDJVLVLO-QUTUUGMOSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-12-3-4-13(2)26(12)15-7-5-14(6-8-15)22(28)25-27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-10,16-21H,11H2,1-2H3,(H,25,28)/t16-,17+,18+,19-,20-,21+.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 401.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(1S,2S,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 46934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).