3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

C23H22N4O3 — CID 75067475

IUPAC3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESN#CC1(c2ccccc2)CCN(C(=O)C=Cc2cccc(C=CC(=O)NO)n2)CC1
InChIInChI=1S/C23H22N4O3/c24-17-23(18-5-2-1-3-6-18)13-15-27(16-14-23)22(29)12-10-20-8-4-7-19(25-20)9-11-21(28)26-30/h1-12,30H,13-16H2,(H,26,28)
InChIKeyWEYBQGFSRHRQRT-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.70
Rot. Bonds5

About 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 75067475) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID75067475
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESN#CC1(c2ccccc2)CCN(C(=O)C=Cc2cccc(C=CC(=O)NO)n2)CC1
InChIInChI=1S/C23H22N4O3/c24-17-23(18-5-2-1-3-6-18)13-15-27(16-14-23)22(29)12-10-20-8-4-7-19(25-20)9-11-21(28)26-30/h1-12,30H,13-16H2,(H,26,28)
InChIKeyWEYBQGFSRHRQRT-UHFFFAOYSA-N
XLogP2.70
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 75067475) is 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is N#CC1(c2ccccc2)CCN(C(=O)C=Cc2cccc(C=CC(=O)NO)n2)CC1.
What is the InChIKey of 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is WEYBQGFSRHRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-17-23(18-5-2-1-3-6-18)13-15-27(16-14-23)22(29)12-10-20-8-4-7-19(25-20)9-11-21(28)26-30/h1-12,30H,13-16H2,(H,26,28).
What are the key properties of 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 75067475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).