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

C24H25N5O3 — CID 71588706

IUPACN-[(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
SMILESCc1nnc(C(C)C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C3CC32)cc1
InChIInChI=1S/C24H25N5O3/c1-11(2)21-26-25-12(3)28(21)14-6-4-13(5-7-14)22(30)27-29-23(31)19-15-8-9-16(18-10-17(15)18)20(19)24(29)32/h4-9,11,15-20H,10H2,1-3H3,(H,27,30)/t15-,16+,17?,18?,19-,20+
InChIKeyUJISMJDOFFHTEW-QUJWTWPPSA-N
MW431.50 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 71588706) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71588706
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-[(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
SMILESCc1nnc(C(C)C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C3CC32)cc1
InChIInChI=1S/C24H25N5O3/c1-11(2)21-26-25-12(3)28(21)14-6-4-13(5-7-14)22(30)27-29-23(31)19-15-8-9-16(18-10-17(15)18)20(19)24(29)32/h4-9,11,15-20H,10H2,1-3H3,(H,27,30)/t15-,16+,17?,18?,19-,20+
InChIKeyUJISMJDOFFHTEW-QUJWTWPPSA-N
XLogP2.40
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3,4-dichloro-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 7035340
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-(trifluoromethyl)benzamide
CID 25101755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(C(C)C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C3CC32)cc1.
What is the InChIKey of 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?
The InChIKey is UJISMJDOFFHTEW-QUJWTWPPSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-11(2)21-26-25-12(3)28(21)14-6-4-13(5-7-14)22(30)27-29-23(31)19-15-8-9-16(18-10-17(15)18)20(19)24(29)32/h4-9,11,15-20H,10H2,1-3H3,(H,27,30)/t15-,16+,17?,18?,19-,20+.
What are the key properties of 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?
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 has a molecular weight of 431.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71588706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).