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

C20H20N2O5 — CID 98521150

IUPACN-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O5/c23-16(21-13-5-6-14-15(9-13)27-10-26-14)7-8-22-19(24)17-11-1-2-12(4-3-11)18(17)20(22)25/h1-2,5-6,9,11-12,17-18H,3-4,7-8,10H2,(H,21,23)/t11-,12-,17+,18+/m0/s1
InChIKeyULZHQMURVVZPHP-YDOWWZDFSA-N
MW368.39 g/mol
LogP1.94
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide (PubChem CID 98521150) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
PubChem CID98521150
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O5/c23-16(21-13-5-6-14-15(9-13)27-10-26-14)7-8-22-19(24)17-11-1-2-12(4-3-11)18(17)20(22)25/h1-2,5-6,9,11-12,17-18H,3-4,7-8,10H2,(H,21,23)/t11-,12-,17+,18+/m0/s1
InChIKeyULZHQMURVVZPHP-YDOWWZDFSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 51510350
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635434
N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756047
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645671
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910626
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
N-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 51302524
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide (CID 98521150) is N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide is O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide?
The InChIKey is ULZHQMURVVZPHP-YDOWWZDFSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16(21-13-5-6-14-15(9-13)27-10-26-14)7-8-22-19(24)17-11-1-2-12(4-3-11)18(17)20(22)25/h1-2,5-6,9,11-12,17-18H,3-4,7-8,10H2,(H,21,23)/t11-,12-,17+,18+/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide has a molecular weight of 368.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide is sourced from PubChem (CID 98521150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).