3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide

C18H19N3O5 — CID 2925480

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22)
InChIKeyCTLRFYLARKOCDB-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.95
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 2925480) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide
PubChem CID2925480
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22)
InChIKeyCTLRFYLARKOCDB-UHFFFAOYSA-N
XLogP1.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide (CID 2925480) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide is O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is CTLRFYLARKOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 357.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 2925480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).