ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate

C21H22N4O3 — CID 133455882

IUPACethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)nc1
InChIInChI=1S/C21H22N4O3/c1-3-28-21(27)18-6-7-20(23-14-18)25-10-8-24(9-11-25)19-12-16(15(2)26)4-5-17(19)13-22/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyOPQGKFCXQPMXGX-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.66
Rot. Bonds5

About ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133455882) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133455882
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)nc1
InChIInChI=1S/C21H22N4O3/c1-3-28-21(27)18-6-7-20(23-14-18)25-10-8-24(9-11-25)19-12-16(15(2)26)4-5-17(19)13-22/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyOPQGKFCXQPMXGX-UHFFFAOYSA-N
XLogP2.66
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 133457756
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133457720
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
ethyl 6-(2-cyanomorpholin-4-yl)pyridine-3-carboxylate
CID 78946431
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 133455882) is ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is OPQGKFCXQPMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-21(27)18-6-7-20(23-14-18)25-10-8-24(9-11-25)19-12-16(15(2)26)4-5-17(19)13-22/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133455882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).