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

C24H22N2O4 — CID 7371352

IUPACN-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C[C@@H]4C=C3C)c2)c1
InChIInChI=1S/C24H22N2O4/c1-13-9-15-11-19(13)21-20(15)23(28)26(24(21)29)17-7-3-5-14(10-17)22(27)25-16-6-4-8-18(12-16)30-2/h3-10,12,15,19-21H,11H2,1-2H3,(H,25,27)/t15-,19+,20-,21+/m0/s1
InChIKeyKQDZIQOOXXYAJF-PSMQTCRGSA-N
MW402.45 g/mol
LogP3.65
Rot. Bonds4

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

N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 7371352) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID7371352
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC NameN-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C[C@@H]4C=C3C)c2)c1
InChIInChI=1S/C24H22N2O4/c1-13-9-15-11-19(13)21-20(15)23(28)26(24(21)29)17-7-3-5-14(10-17)22(27)25-16-6-4-8-18(12-16)30-2/h3-10,12,15,19-21H,11H2,1-2H3,(H,25,27)/t15-,19+,20-,21+/m0/s1
InChIKeyKQDZIQOOXXYAJF-PSMQTCRGSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947193
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
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
N-(5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98253929
N-(5-chloro-2-methylphenyl)-3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98148427
3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
CID 124724501
N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate
CID 25249733
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98279371
[4-(6-methoxynaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate
CID 58445030
N-(2,4-dimethoxyphenyl)-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98147128

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-[(1R,2S,6R,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-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 7371352) is N-(3-methoxyphenyl)-3-[(1R,2S,6R,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-methoxyphenyl)-3-[(1R,2S,6R,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-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is COc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C[C@@H]4C=C3C)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is KQDZIQOOXXYAJF-PSMQTCRGSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-13-9-15-11-19(13)21-20(15)23(28)26(24(21)29)17-7-3-5-14(10-17)22(27)25-16-6-4-8-18(12-16)30-2/h3-10,12,15,19-21H,11H2,1-2H3,(H,25,27)/t15-,19+,20-,21+/m0/s1.
What are the key properties of N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 7371352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).