2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid

C15H18N3O2+ — CID 7137891

IUPAC2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid
SMILESCc1cc(N2CC[NH2+]CC2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C15H17N3O2/c1-10-8-14(18-6-4-16-5-7-18)12-9-11(15(19)20)2-3-13(12)17-10/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/p+1
InChIKeyKPKXCEIFEIDIGK-UHFFFAOYSA-O
MW272.33 g/mol
LogP0.62
Rot. Bonds2

About 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid

2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid (PubChem CID 7137891) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid
PubChem CID7137891
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid
SMILESCc1cc(N2CC[NH2+]CC2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C15H17N3O2/c1-10-8-14(18-6-4-16-5-7-18)12-9-11(15(19)20)2-3-13(12)17-10/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/p+1
InChIKeyKPKXCEIFEIDIGK-UHFFFAOYSA-O
XLogP0.62
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-piperidin-1-ylquinoline-6-carboxylic acid
CID 7137984
4-(4-benzylpiperazin-1-yl)-2-methylquinoline-7-carboxylic acid
CID 7138046
4-amino-2-methylquinoline-6-carboxylic acid;hydrochloride
CID 139269662
4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid
CID 7138047
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylquinoline-7-carboxylic acid
CID 7138050
2-methyl-4-[(3S)-3-methylpiperidin-1-yl]quinoline-7-carboxylic acid
CID 7138041
2-methyl-4-(3-phenylpyrrolidin-1-yl)quinoline-6-carboxamide
CID 174599482
2-methyl-4-[(3S)-3-phenylpyrrolidin-1-yl]quinoline-6-carboxamide
CID 174599465
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
6-fluoro-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
CID 7006504
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
CID 7006503

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid?
The IUPAC name of 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid (CID 7137891) is 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid.
What is the SMILES notation for 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid?
The canonical SMILES for 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid is Cc1cc(N2CC[NH2+]CC2)c2cc(C(=O)O)ccc2n1.
What is the InChIKey of 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid?
The InChIKey is KPKXCEIFEIDIGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c1-10-8-14(18-6-4-16-5-7-18)12-9-11(15(19)20)2-3-13(12)17-10/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/p+1.
What are the key properties of 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid?
2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid is sourced from PubChem (CID 7137891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).