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

C19H20N2O4 — CID 694942

IUPAC3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C19H20N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h2-7,11-12,16-17H,8-10H2,1H3,(H,20,22)/t11-,12+,16+,17-
InChIKeyDHLPRWUWXNNMRZ-PRRDBKRISA-N
MW340.38 g/mol
LogP1.83
Rot. Bonds5

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

3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 694942) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID694942
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C19H20N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h2-7,11-12,16-17H,8-10H2,1H3,(H,20,22)/t11-,12+,16+,17-
InChIKeyDHLPRWUWXNNMRZ-PRRDBKRISA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.83
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-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
2-[(3R,4R)-4-benzyl-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 46902957
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845
N-cyclohexyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3153910
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 4827132
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 6464057
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2920624
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 2924837
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 656323
N-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 655329

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide (CID 694942) is 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is DHLPRWUWXNNMRZ-PRRDBKRISA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h2-7,11-12,16-17H,8-10H2,1H3,(H,20,22)/t11-,12+,16+,17-.
What are the key properties of 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide?
3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 340.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).