[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C23H22ClN3O4 — CID 55730088

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc4nc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-30-19-6-4-18(5-7-19)26-10-12-27(13-11-26)22(28)15-31-23(29)17-2-8-20-16(14-17)3-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3
InChIKeyJMTVUCYXDILBLL-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.40
Rot. Bonds5

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55730088) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55730088
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc4nc(Cl)ccc4c3)CC2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-30-19-6-4-18(5-7-19)26-10-12-27(13-11-26)22(28)15-31-23(29)17-2-8-20-16(14-17)3-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3
InChIKeyJMTVUCYXDILBLL-UHFFFAOYSA-N
XLogP3.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999990
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 7603625
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998394
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55730088) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)c3ccc4nc(Cl)ccc4c3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is JMTVUCYXDILBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-30-19-6-4-18(5-7-19)26-10-12-27(13-11-26)22(28)15-31-23(29)17-2-8-20-16(14-17)3-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).