5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol

C21H25ClN4O+2 — CID 7762088

IUPAC5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C21H23ClN4O/c1-2-25-10-12-26(13-11-25)20(18-7-3-4-8-23-18)16-14-17(22)15-6-5-9-24-19(15)21(16)27/h3-9,14,20,27H,2,10-13H2,1H3/p+2/t20-/m0/s1
InChIKeyVVUDRIJJENVYNV-FQEVSTJZSA-P
MW384.91 g/mol
LogP0.88
Rot. Bonds4

About 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol

5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol (PubChem CID 7762088) has the molecular formula C21H25ClN4O+2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
PubChem CID7762088
Molecular FormulaC21H25ClN4O+2
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
SMILESCC[NH+]1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C21H23ClN4O/c1-2-25-10-12-26(13-11-25)20(18-7-3-4-8-23-18)16-14-17(22)15-6-5-9-24-19(15)21(16)27/h3-9,14,20,27H,2,10-13H2,1H3/p+2/t20-/m0/s1
InChIKeyVVUDRIJJENVYNV-FQEVSTJZSA-P
XLogP0.88
TPSA54.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol with MolForge

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Related Compounds

N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
5-chloro-7-pentan-3-ylquinolin-8-ol
CID 91402893
5-chloro-7-[pyridin-2-yl(pyrrolidin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
CID 4131767
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
3-chloro-1-(5-chloro-8-hydroxyquinolin-7-yl)propane-1,2-diol
CID 171863193
3-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 7106173
5-chloro-7-[pyridin-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
CID 4670949
7-[piperidin-1-ium-1-yl(pyridin-2-yl)methyl]quinolin-8-ol
CID 5092864
tert-butyl N-[3-(5-chloro-8-hydroxyquinolin-7-yl)-2,3-dihydroxypropyl]carbamate
CID 170833275
5-chloro-7-(chloromethyl)quinolin-8-ol
CID 4702114
7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
CID 171148373

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol (CID 7762088) is 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol is CC[NH+]1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1.
What is the InChIKey of 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol?
The InChIKey is VVUDRIJJENVYNV-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H23ClN4O/c1-2-25-10-12-26(13-11-25)20(18-7-3-4-8-23-18)16-14-17(22)15-6-5-9-24-19(15)21(16)27/h3-9,14,20,27H,2,10-13H2,1H3/p+2/t20-/m0/s1.
What are the key properties of 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol?
5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol has a molecular weight of 384.91 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 7762088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).