1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone

C17H20ClN3O2 — CID 58368549

IUPAC1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone
SMILESCC(=O)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1
InChIInChI=1S/C17H20ClN3O2/c1-12(23)14-11-15(18)13-3-2-4-19-16(13)17(14)21-7-5-20(6-8-21)9-10-22/h2-4,11,22H,5-10H2,1H3
InChIKeyBKBJAUMMVROMMT-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.21
Rot. Bonds4

About 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone

1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone (PubChem CID 58368549) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone
PubChem CID58368549
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone
SMILESCC(=O)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1
InChIInChI=1S/C17H20ClN3O2/c1-12(23)14-11-15(18)13-3-2-4-19-16(13)17(14)21-7-5-20(6-8-21)9-10-22/h2-4,11,22H,5-10H2,1H3
InChIKeyBKBJAUMMVROMMT-UHFFFAOYSA-N
XLogP2.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone?
The IUPAC name of 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone (CID 58368549) is 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone?
The canonical SMILES for 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone is CC(=O)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1.
What is the InChIKey of 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone?
The InChIKey is BKBJAUMMVROMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12(23)14-11-15(18)13-3-2-4-19-16(13)17(14)21-7-5-20(6-8-21)9-10-22/h2-4,11,22H,5-10H2,1H3.
What are the key properties of 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone?
1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone has a molecular weight of 333.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethanone is sourced from PubChem (CID 58368549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).