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

C23H27N3O3 — CID 51207767

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-14-8-10-25(11-9-14)18-6-4-17(5-7-18)24-19(27)13-26-22(28)20-15-2-3-16(12-15)21(20)23(26)29/h2-7,14-16,20-21H,8-13H2,1H3,(H,24,27)
InChIKeyBPFXYVOYDIRGLJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.67
Rot. Bonds4

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 51207767) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
PubChem CID51207767
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-14-8-10-25(11-9-14)18-6-4-17(5-7-18)24-19(27)13-26-22(28)20-15-2-3-16(12-15)21(20)23(26)29/h2-7,14-16,20-21H,8-13H2,1H3,(H,24,27)
InChIKeyBPFXYVOYDIRGLJ-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9201016
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
2-(3,5-dioxopyrazolidin-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 110703367
2-[acetyl(cyclopropyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113158453
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552

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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 51207767) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is CC1CCN(c2ccc(NC(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)cc2)CC1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is BPFXYVOYDIRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-8-10-25(11-9-14)18-6-4-17(5-7-18)24-19(27)13-26-22(28)20-15-2-3-16(12-15)21(20)23(26)29/h2-7,14-16,20-21H,8-13H2,1H3,(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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.67, 4 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-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 51207767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).