(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide

C21H24N2O4 — CID 98304505

IUPAC(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-27-16-10-8-15(9-11-16)22-19(24)12(2)23-20(25)17-13-4-5-14(7-6-13)18(17)21(23)26/h4-5,8-14,17-18H,3,6-7H2,1-2H3,(H,22,24)/t12-,13-,14-,17-,18-/m0/s1
InChIKeyKGBFRSKFXRZIJE-LYHUEXMXSA-N
MW368.43 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide

(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 98304505) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
PubChem CID98304505
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-27-16-10-8-15(9-11-16)22-19(24)12(2)23-20(25)17-13-4-5-14(7-6-13)18(17)21(23)26/h4-5,8-14,17-18H,3,6-7H2,1-2H3,(H,22,24)/t12-,13-,14-,17-,18-/m0/s1
InChIKeyKGBFRSKFXRZIJE-LYHUEXMXSA-N
XLogP2.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.61
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'}

Analyze (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide with MolForge

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Related Compounds

ethyl 4-[[(2R)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoyl]amino]benzoate
CID 99725095
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 18851892
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide
CID 3740255
1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906958
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
(2S)-N-(4-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275461
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
(2R)-2-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]propanamide
CID 2224063
tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide (CID 98304505) is (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1.
What is the InChIKey of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is KGBFRSKFXRZIJE-LYHUEXMXSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-16-10-8-15(9-11-16)22-19(24)12(2)23-20(25)17-13-4-5-14(7-6-13)18(17)21(23)26/h4-5,8-14,17-18H,3,6-7H2,1-2H3,(H,22,24)/t12-,13-,14-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide?
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 368.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 98304505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).