N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C25H24N2O3 — CID 21176098

IUPACN-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C)[C@@H]2C1
InChIInChI=1S/C25H24N2O3/c1-3-15-8-4-6-10-19(15)26-23(28)17-9-5-7-11-20(17)27-24(29)21-16-12-14(2)18(13-16)22(21)25(27)30/h4-12,16,18,21-22H,3,13H2,1-2H3,(H,26,28)/t16-,18+,21-,22+/m1/s1
InChIKeyITFQBHFMPYMJSR-JSOTWZDUSA-N
MW400.48 g/mol
LogP4.20
Rot. Bonds4

About N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 21176098) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID21176098
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C)[C@@H]2C1
InChIInChI=1S/C25H24N2O3/c1-3-15-8-4-6-10-19(15)26-23(28)17-9-5-7-11-20(17)27-24(29)21-16-12-14(2)18(13-16)22(21)25(27)30/h4-12,16,18,21-22H,3,13H2,1-2H3,(H,26,28)/t16-,18+,21-,22+/m1/s1
InChIKeyITFQBHFMPYMJSR-JSOTWZDUSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.20
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-2-methylphenyl)-2-[(1R,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98336960
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
CID 18153941
N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947196
N-(2-ethylphenyl)-3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645798
4-(2-methoxyphenyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43883144
N-(2-ethylphenyl)-2-pyrrolidin-1-ylbenzamide
CID 168513079
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
N-(2,3-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947144
N-(2,3-dimethylphenyl)-4-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176084
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-(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
N-(2-ethylphenyl)-2,3-dimethylbenzamide
CID 7923827

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 21176098) is N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C)[C@@H]2C1.
What is the InChIKey of N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is ITFQBHFMPYMJSR-JSOTWZDUSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-15-8-4-6-10-19(15)26-23(28)17-9-5-7-11-20(17)27-24(29)21-16-12-14(2)18(13-16)22(21)25(27)30/h4-12,16,18,21-22H,3,13H2,1-2H3,(H,26,28)/t16-,18+,21-,22+/m1/s1.
What are the key properties of N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 400.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 21176098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).