2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline

C19H26ClN3 — CID 171308399

IUPAC2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline
SMILESCCCCC[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C19H26ClN3/c1-2-3-4-9-18(23-12-10-21-11-13-23)16-14-15-7-5-6-8-17(15)22-19(16)20/h5-8,14,18,21H,2-4,9-13H2,1H3/t18-/m1/s1
InChIKeyFNYKGVFIIFCZQZ-GOSISDBHSA-N
MW331.89 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline

2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline (PubChem CID 171308399) has the molecular formula C19H26ClN3 and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline
PubChem CID171308399
Molecular FormulaC19H26ClN3
Molecular Weight331.89 g/mol
Exact Mass331.18
IUPAC Name2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline
SMILESCCCCC[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1
InChIInChI=1S/C19H26ClN3/c1-2-3-4-9-18(23-12-10-21-11-13-23)16-14-15-7-5-6-8-17(15)22-19(16)20/h5-8,14,18,21H,2-4,9-13H2,1H3/t18-/m1/s1
InChIKeyFNYKGVFIIFCZQZ-GOSISDBHSA-N
XLogP4.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(1R)-4-methyl-1-piperazin-1-ylpentyl]quinoline
CID 171311279
2-chloro-3-[(1R)-1-piperazin-1-ylpropyl]quinoline;dihydrochloride
CID 171296088
2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
CID 171303153
2-chloro-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]quinoline
CID 171303150
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
2-chloro-3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]quinoline
CID 171296091
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline?
The IUPAC name of 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline (CID 171308399) is 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline.
What is the SMILES notation for 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline?
The canonical SMILES for 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline is CCCCC[C@H](c1cc2ccccc2nc1Cl)N1CCNCC1.
What is the InChIKey of 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline?
The InChIKey is FNYKGVFIIFCZQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26ClN3/c1-2-3-4-9-18(23-12-10-21-11-13-23)16-14-15-7-5-6-8-17(15)22-19(16)20/h5-8,14,18,21H,2-4,9-13H2,1H3/t18-/m1/s1.
What are the key properties of 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline?
2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline has a molecular weight of 331.89 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1R)-1-piperazin-1-ylhexyl]quinoline is sourced from PubChem (CID 171308399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).