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

C23H22N2O4 — CID 21176028

IUPAC2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C23H22N2O4/c1-29-16-6-4-5-15(12-16)24-21(26)17-7-2-3-8-18(17)25-22(27)19-13-9-10-14(11-13)20(19)23(25)28/h2-8,12-14,19-20H,9-11H2,1H3,(H,24,26)/t13-,14-,19-,20+/m0/s1
InChIKeyWRKYBLUGYRVEOA-WZBLMQSHSA-N
MW390.44 g/mol
LogP3.48
Rot. Bonds4

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

2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide (PubChem CID 21176028) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
PubChem CID21176028
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C23H22N2O4/c1-29-16-6-4-5-15(12-16)24-21(26)17-7-2-3-8-18(17)25-22(27)19-13-9-10-14(11-13)20(19)23(25)28/h2-8,12-14,19-20H,9-11H2,1H3,(H,24,26)/t13-,14-,19-,20+/m0/s1
InChIKeyWRKYBLUGYRVEOA-WZBLMQSHSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 11947096
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98278623
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
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
CID 18153941
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735609
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6567335
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715647
2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]carbamoyl]benzoic acid
CID 11900775

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide (CID 21176028) is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1.
What is the InChIKey of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide?
The InChIKey is WRKYBLUGYRVEOA-WZBLMQSHSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-29-16-6-4-5-15(12-16)24-21(26)17-7-2-3-8-18(17)25-22(27)19-13-9-10-14(11-13)20(19)23(25)28/h2-8,12-14,19-20H,9-11H2,1H3,(H,24,26)/t13-,14-,19-,20+/m0/s1.
What are the key properties of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide?
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 390.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 21176028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).