2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide

C23H33N3O3 — CID 4832370

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C23H33N3O3/c27-18(14-26-21(28)19-16-7-8-17(13-16)20(19)22(26)29)24-15-23(9-3-1-4-10-23)25-11-5-2-6-12-25/h7-8,16-17,19-20H,1-6,9-15H2,(H,24,27)
InChIKeyMCDRWQDSDNHOCO-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.10
Rot. Bonds5

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide (PubChem CID 4832370) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
PubChem CID4832370
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C23H33N3O3/c27-18(14-26-21(28)19-16-7-8-17(13-16)20(19)22(26)29)24-15-23(9-3-1-4-10-23)25-11-5-2-6-12-25/h7-8,16-17,19-20H,1-6,9-15H2,(H,24,27)
InChIKeyMCDRWQDSDNHOCO-UHFFFAOYSA-N
XLogP2.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide (CID 4832370) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide?
The InChIKey is MCDRWQDSDNHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-18(14-26-21(28)19-16-7-8-17(13-16)20(19)22(26)29)24-15-23(9-3-1-4-10-23)25-11-5-2-6-12-25/h7-8,16-17,19-20H,1-6,9-15H2,(H,24,27).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 4832370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).