3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline

C22H29N5O2S — CID 56550580

IUPAC3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CCCCCn4cccn4)CC3)cccc2c1
InChIInChI=1S/C22H29N5O2S/c1-19-17-20-7-5-8-21(22(20)23-18-19)30(28,29)27-15-13-25(14-16-27)10-3-2-4-11-26-12-6-9-24-26/h5-9,12,17-18H,2-4,10-11,13-16H2,1H3
InChIKeyYXRZITLIYUVGED-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.92
Rot. Bonds8

About 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline

3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline (PubChem CID 56550580) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
PubChem CID56550580
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CCCCCn4cccn4)CC3)cccc2c1
InChIInChI=1S/C22H29N5O2S/c1-19-17-20-7-5-8-21(22(20)23-18-19)30(28,29)27-15-13-25(14-16-27)10-3-2-4-11-26-12-6-9-24-26/h5-9,12,17-18H,2-4,10-11,13-16H2,1H3
InChIKeyYXRZITLIYUVGED-UHFFFAOYSA-N
XLogP2.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978
3-methyl-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonylquinoline
CID 30598898
3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 31992064
N-(2-fluorophenyl)-3-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]propanamide
CID 31992841
2-ethyl-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 55615001
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315
2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 55989762
N-(2-ethylphenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37089341
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119293056
5-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 133351886

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline (CID 56550580) is 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline is Cc1cnc2c(S(=O)(=O)N3CCN(CCCCCn4cccn4)CC3)cccc2c1.
What is the InChIKey of 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline?
The InChIKey is YXRZITLIYUVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-19-17-20-7-5-8-21(22(20)23-18-19)30(28,29)27-15-13-25(14-16-27)10-3-2-4-11-26-12-6-9-24-26/h5-9,12,17-18H,2-4,10-11,13-16H2,1H3.
What are the key properties of 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline?
3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline has a molecular weight of 427.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 56550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).