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

C26H27ClN4O+2 — CID 4141169

IUPAC5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESCc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+2
InChIKeyDNDQEZSOXMZIBM-UHFFFAOYSA-P
MW446.98 g/mol
LogP3.21
Rot. Bonds4

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

5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (PubChem CID 4141169) has the molecular formula C26H27ClN4O+2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
PubChem CID4141169
Molecular FormulaC26H27ClN4O+2
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESCc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+2
InChIKeyDNDQEZSOXMZIBM-UHFFFAOYSA-P
XLogP3.21
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
CID 4670949
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
CID 7762088
4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methylnaphthalen-1-ol;dihydrochloride
CID 22625395
2-(4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756581
N-(2-chloro-4,6-dimethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8545961
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
CID 142175555
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
CID 21237902
1-(4-methylphenyl)-2-[(1-pyridin-2-ylpiperidin-4-yl)amino]ethanol
CID 111476604
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]acetamide
CID 2920402

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The IUPAC name of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (CID 4141169) is 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is Cc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The InChIKey is DNDQEZSOXMZIBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+2.
What are the key properties of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol has a molecular weight of 446.98 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4141169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).