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

C24H22N2O4 — CID 98367090

IUPAC2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4/c27-20(13-26-23(28)21-16-6-7-17(12-16)22(21)24(26)29)25-18-8-10-19(11-9-18)30-14-15-4-2-1-3-5-15/h1-11,16-17,21-22H,12-14H2,(H,25,27)/t16-,17-,21-,22+/m0/s1
InChIKeyCVNNNPGJNZKSQY-KLDKWKSESA-N
MW402.45 g/mol
LogP3.01
Rot. Bonds6

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

2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 98367090) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID98367090
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4/c27-20(13-26-23(28)21-16-6-7-17(12-16)22(21)24(26)29)25-18-8-10-19(11-9-18)30-14-15-4-2-1-3-5-15/h1-11,16-17,21-22H,12-14H2,(H,25,27)/t16-,17-,21-,22+/m0/s1
InChIKeyCVNNNPGJNZKSQY-KLDKWKSESA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.01
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

2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292
2-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 166251748
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 43024797
2-(2,5-dioxoimidazolidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 110686797
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 17492143
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-(4-phenoxyphenyl)acetamide
CID 98089693
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 4857041
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide (CID 98367090) is 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is CVNNNPGJNZKSQY-KLDKWKSESA-N. The full InChI is InChI=1S/C24H22N2O4/c27-20(13-26-23(28)21-16-6-7-17(12-16)22(21)24(26)29)25-18-8-10-19(11-9-18)30-14-15-4-2-1-3-5-15/h1-11,16-17,21-22H,12-14H2,(H,25,27)/t16-,17-,21-,22+/m0/s1.
What are the key properties of 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide?
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 98367090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).