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

C19H20ClN3O+2 — CID 4131767

IUPAC5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESOc1c(C(c2ccccn2)[NH+]2CCCC2)cc(Cl)c2ccc[nH+]c12
InChIInChI=1S/C19H18ClN3O/c20-15-12-14(19(24)17-13(15)6-5-9-22-17)18(23-10-3-4-11-23)16-7-1-2-8-21-16/h1-2,5-9,12,18,24H,3-4,10-11H2/p+2
InChIKeyQLPZJTVSRZEZHY-UHFFFAOYSA-P
MW341.84 g/mol
LogP2.18
Rot. Bonds3

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

5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (PubChem CID 4131767) has the molecular formula C19H20ClN3O+2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
PubChem CID4131767
Molecular FormulaC19H20ClN3O+2
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESOc1c(C(c2ccccn2)[NH+]2CCCC2)cc(Cl)c2ccc[nH+]c12
InChIInChI=1S/C19H18ClN3O/c20-15-12-14(19(24)17-13(15)6-5-9-22-17)18(23-10-3-4-11-23)16-7-1-2-8-21-16/h1-2,5-9,12,18,24H,3-4,10-11H2/p+2
InChIKeyQLPZJTVSRZEZHY-UHFFFAOYSA-P
XLogP2.18
TPSA51.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
CID 7762088
5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4141172
7-[piperidin-1-ium-1-yl(pyridin-2-yl)methyl]quinolin-8-ol
CID 5092864
5-chloro-7-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4753258
5-chloro-7-[pyridin-2-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 4131766
5-chloro-7-[(S)-(4-chlorophenyl)-morpholin-4-ium-4-ylmethyl]quinolin-8-ol
CID 6972928
7-[[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]quinolin-1-ium-8-ol
CID 4201886
5-chloro-7-[pyridin-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
CID 4670949
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
CID 171148373
(R)-(4-chloro-3-methylphenyl)-pyridin-2-ylmethanol
CID 97292925

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The IUPAC name of 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (CID 4131767) is 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is Oc1c(C(c2ccccn2)[NH+]2CCCC2)cc(Cl)c2ccc[nH+]c12.
What is the InChIKey of 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The InChIKey is QLPZJTVSRZEZHY-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H18ClN3O/c20-15-12-14(19(24)17-13(15)6-5-9-22-17)18(23-10-3-4-11-23)16-7-1-2-8-21-16/h1-2,5-9,12,18,24H,3-4,10-11H2/p+2.
What are the key properties of 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol has a molecular weight of 341.84 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4131767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).