ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate

C20H25N3O3 — CID 133498568

IUPACethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)16-11-21-17-8-6-5-7-15(17)19(16)23-10-9-22(12-14(2)3)18(24)13-23/h5-8,11,14H,4,9-10,12-13H2,1-3H3
InChIKeyGERUSMYDHHHJRE-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate

ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate (PubChem CID 133498568) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate
PubChem CID133498568
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCN(CC(C)C)C(=O)C1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)16-11-21-17-8-6-5-7-15(17)19(16)23-10-9-22(12-14(2)3)18(24)13-23/h5-8,11,14H,4,9-10,12-13H2,1-3H3
InChIKeyGERUSMYDHHHJRE-UHFFFAOYSA-N
XLogP2.72
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
CID 56861128
ethyl 4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylate
CID 133476406
ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
CID 133334798
ethyl 4-[4-(phenylcarbamoyl)piperidin-1-yl]quinoline-3-carboxylate
CID 49428479
ethyl 4-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]quinoline-3-carboxylate
CID 133277748
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 4-[2-(furan-2-yl)morpholin-4-yl]quinoline-3-carboxylate
CID 133347314
ethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133305532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate (CID 133498568) is ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1N1CCN(CC(C)C)C(=O)C1.
What is the InChIKey of ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is GERUSMYDHHHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)16-11-21-17-8-6-5-7-15(17)19(16)23-10-9-22(12-14(2)3)18(24)13-23/h5-8,11,14H,4,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate?
ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 133498568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).