ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C22H28N2O4 — CID 157305536

IUPACethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CCN(CC)CC1)cn(C)c2=O
InChIInChI=1S/C22H28N2O4/c1-5-24-11-9-22(27,10-12-24)8-7-16-14-23(4)20(25)17-13-15(3)18(19(16)17)21(26)28-6-2/h14,27H,5-6,9-13H2,1-4H3
InChIKeyUIXQWTWHBRXALI-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.48
Rot. Bonds3

About ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 157305536) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID157305536
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CCN(CC)CC1)cn(C)c2=O
InChIInChI=1S/C22H28N2O4/c1-5-24-11-9-22(27,10-12-24)8-7-16-14-23(4)20(25)17-13-15(3)18(19(16)17)21(26)28-6-2/h14,27H,5-6,9-13H2,1-4H3
InChIKeyUIXQWTWHBRXALI-UHFFFAOYSA-N
XLogP1.48
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452390
3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 158504924
ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452243
ethyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)acetate
CID 62395927
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
1-ethyl-4-hydroxypiperidine-4-carbonitrile
CID 43436600
ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452394
ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452239
ethyl 1-methoxy-6-methyl-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157457933
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 157305536) is ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CCN(CC)CC1)cn(C)c2=O.
What is the InChIKey of ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is UIXQWTWHBRXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-24-11-9-22(27,10-12-24)8-7-16-14-23(4)20(25)17-13-15(3)18(19(16)17)21(26)28-6-2/h14,27H,5-6,9-13H2,1-4H3.
What are the key properties of ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 157305536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).