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

C20H23N3O3 — CID 124778070

IUPAC2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide
SMILESCC[C@H](c1ccncc1)N(C)C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H23N3O3/c1-3-15(12-6-8-21-9-7-12)22(2)16(24)11-23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-9,13-15,17-18H,3,10-11H2,1-2H3/t13-,14-,15+,17+,18+/m0/s1
InChIKeyFIDQPCJQNVSDMJ-KCEFYPGHSA-N
MW353.42 g/mol
LogP1.80
Rot. Bonds5

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

2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide (PubChem CID 124778070) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide
PubChem CID124778070
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide
SMILESCC[C@H](c1ccncc1)N(C)C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H23N3O3/c1-3-15(12-6-8-21-9-7-12)22(2)16(24)11-23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-9,13-15,17-18H,3,10-11H2,1-2H3/t13-,14-,15+,17+,18+/m0/s1
InChIKeyFIDQPCJQNVSDMJ-KCEFYPGHSA-N
XLogP1.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide?
The IUPAC name of 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide (CID 124778070) is 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide?
The canonical SMILES for 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide is CC[C@H](c1ccncc1)N(C)C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide?
The InChIKey is FIDQPCJQNVSDMJ-KCEFYPGHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-15(12-6-8-21-9-7-12)22(2)16(24)11-23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-9,13-15,17-18H,3,10-11H2,1-2H3/t13-,14-,15+,17+,18+/m0/s1.
What are the key properties of 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide?
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide has a molecular weight of 353.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide is sourced from PubChem (CID 124778070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).