ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate

C20H26FN3O2 — CID 131747728

IUPACethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C20H26FN3O2/c1-3-5-19(20(25)26-4-2)24-12-10-23(11-13-24)18-8-9-22-17-7-6-15(21)14-16(17)18/h6-9,14,19H,3-5,10-13H2,1-2H3
InChIKeyVHXJXDQKGYXIRZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate

ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate (PubChem CID 131747728) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate
PubChem CID131747728
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nameethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C20H26FN3O2/c1-3-5-19(20(25)26-4-2)24-12-10-23(11-13-24)18-8-9-22-17-7-6-15(21)14-16(17)18/h6-9,14,19H,3-5,10-13H2,1-2H3
InChIKeyVHXJXDQKGYXIRZ-UHFFFAOYSA-N
XLogP3.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-quinolin-1-ium-1-ylacetate chloride
CID 16196807
Quinoline, 4-(4-morpholinyl)-2-(2-pyridinyl)-
CID 453059
Ethyl 4-(cyclopropylmethyl)-1-[(8-fluoroquinolin-2-yl)methyl]piperidine-4-carboxylate
CID 16191643
Chinotilin
CID 162799
ethyl 2-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70683636
Lepidinium, 1-(ethoxycarbonylmethyl)-, bromide
CID 3048638
Methyl 2-quinolin-1-ium-1-ylacetate;chloride
CID 2308918
Ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate
CID 2823571
4-[(5-Fluoroquinolin-8-yl)methyl]morpholine
CID 40059006
2-[(5-fluoroquinolin-8-yl)methyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 51086743
2-[4-(5,8-difluoroquinolin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide
CID 51103937
2-(3-fluorophenyl)-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylacetamide
CID 71998617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate (CID 131747728) is ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate is CCCC(C(=O)OCC)N1CCN(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate?
The InChIKey is VHXJXDQKGYXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-3-5-19(20(25)26-4-2)24-12-10-23(11-13-24)18-8-9-22-17-7-6-15(21)14-16(17)18/h6-9,14,19H,3-5,10-13H2,1-2H3.
What are the key properties of ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate?
ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate has a molecular weight of 359.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 131747728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).