5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol

C19H21ClN4O+2 — CID 4753258

IUPAC5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESOc1c(C[NH+]2CCN(c3ccccn3)CC2)cc(Cl)c2ccc[nH+]c12
InChIInChI=1S/C19H19ClN4O/c20-16-12-14(19(25)18-15(16)4-3-7-22-18)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2/p+2
InChIKeyOPEJNANYABTIGC-UHFFFAOYSA-P
MW356.86 g/mol
LogP1.31
Rot. Bonds3

About 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol

5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (PubChem CID 4753258) has the molecular formula C19H21ClN4O+2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
PubChem CID4753258
Molecular FormulaC19H21ClN4O+2
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESOc1c(C[NH+]2CCN(c3ccccn3)CC2)cc(Cl)c2ccc[nH+]c12
InChIInChI=1S/C19H19ClN4O/c20-16-12-14(19(25)18-15(16)4-3-7-22-18)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2/p+2
InChIKeyOPEJNANYABTIGC-UHFFFAOYSA-P
XLogP1.31
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4141169
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4141172
N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 3314654
5-chloro-7-[pyridin-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
CID 4670949
N-[4-(dimethylamino)phenyl]-2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 5014296
2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 78333510
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
2,3-dichloro-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 142099057
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The IUPAC name of 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (CID 4753258) is 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is Oc1c(C[NH+]2CCN(c3ccccn3)CC2)cc(Cl)c2ccc[nH+]c12.
What is the InChIKey of 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The InChIKey is OPEJNANYABTIGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H19ClN4O/c20-16-12-14(19(25)18-15(16)4-3-7-22-18)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2/p+2.
What are the key properties of 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol has a molecular weight of 356.86 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4753258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).