2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde

C21H19ClN4O2 — CID 87323983

IUPAC2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde
SMILESO=CCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H19ClN4O2/c22-18-13-15(5-12-27)20(19-17(18)4-2-7-24-19)25-8-10-26(11-9-25)21(28)16-3-1-6-23-14-16/h1-4,6-7,12-14H,5,8-11H2
InChIKeyGLXWKCFDZQLUOW-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.99
Rot. Bonds4

About 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde

2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde (PubChem CID 87323983) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde
PubChem CID87323983
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde
SMILESO=CCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H19ClN4O2/c22-18-13-15(5-12-27)20(19-17(18)4-2-7-24-19)25-8-10-26(11-9-25)21(28)16-3-1-6-23-14-16/h1-4,6-7,12-14H,5,8-11H2
InChIKeyGLXWKCFDZQLUOW-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-phenylmethanone
CID 67247122
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 67247043
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 67247481
[4-[7-(2-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 67247684
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
2-(5-chloro-8-piperidin-1-ylquinolin-7-yl)ethanamine
CID 173056499
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde?
The IUPAC name of 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde (CID 87323983) is 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde.
What is the SMILES notation for 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde?
The canonical SMILES for 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde is O=CCc1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde?
The InChIKey is GLXWKCFDZQLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-18-13-15(5-12-27)20(19-17(18)4-2-7-24-19)25-8-10-26(11-9-25)21(28)16-3-1-6-23-14-16/h1-4,6-7,12-14H,5,8-11H2.
What are the key properties of 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde?
2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde has a molecular weight of 394.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde is sourced from PubChem (CID 87323983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).