ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate

C22H21N5O2 — CID 133469370

IUPACethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C22H21N5O2/c1-2-29-22(28)18-7-5-9-24-21(18)27-12-10-26(11-13-27)20-16(14-23)15-25-19-8-4-3-6-17(19)20/h3-9,15H,2,10-13H2,1H3
InChIKeyCKRPCEYQBFSCGD-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.00
Rot. Bonds4

About ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133469370) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133469370
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Nameethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C22H21N5O2/c1-2-29-22(28)18-7-5-9-24-21(18)27-12-10-26(11-13-27)20-16(14-23)15-25-19-8-4-3-6-17(19)20/h3-9,15H,2,10-13H2,1H3
InChIKeyCKRPCEYQBFSCGD-UHFFFAOYSA-N
XLogP3.00
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
4-(4-ethoxypiperidin-1-yl)quinoline-3-carbonitrile
CID 61217907
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
4-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133469371
4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-3-carbonitrile
CID 133486256
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
4-(4-methyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 43669097
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 43669154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate (CID 133469370) is ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(c2c(C#N)cnc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is CKRPCEYQBFSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-29-22(28)18-7-5-9-24-21(18)27-12-10-26(11-13-27)20-16(14-23)15-25-19-8-4-3-6-17(19)20/h3-9,15H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133469370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).