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

C25H24N2O3 — CID 11947205

IUPACN-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C25H24N2O3/c1-13-8-9-17(11-14(13)2)26-23(28)18-6-4-5-7-20(18)27-24(29)21-16-10-15(3)19(12-16)22(21)25(27)30/h4-11,16,19,21-22H,12H2,1-3H3,(H,26,28)/t16-,19-,21+,22+/m1/s1
InChIKeySOUBZJRBEHJTPV-MWRLGJARSA-N
MW400.48 g/mol
LogP4.26
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 11947205) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID11947205
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C25H24N2O3/c1-13-8-9-17(11-14(13)2)26-23(28)18-6-4-5-7-20(18)27-24(29)21-16-10-15(3)19(12-16)22(21)25(27)30/h4-11,16,19,21-22H,12H2,1-3H3,(H,26,28)/t16-,19-,21+,22+/m1/s1
InChIKeySOUBZJRBEHJTPV-MWRLGJARSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.26
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-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99719336
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)-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
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,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 1311219
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
2-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
CID 11947059
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 98148894
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
CID 21176028
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 11947205) is N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-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-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is CC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccccc3C(=O)Nc3ccc(C)c(C)c3)C(=O)[C@H]12.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is SOUBZJRBEHJTPV-MWRLGJARSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-13-8-9-17(11-14(13)2)26-23(28)18-6-4-5-7-20(18)27-24(29)21-16-10-15(3)19(12-16)22(21)25(27)30/h4-11,16,19,21-22H,12H2,1-3H3,(H,26,28)/t16-,19-,21+,22+/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-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 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 11947205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).