4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid

C21H23N5O2 — CID 138002896

IUPAC4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid
SMILESCN1CCN(c2ncccc2CNc2c(C(=O)O)cnc3ccccc23)CC1
InChIInChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)20-15(5-4-8-22-20)13-24-19-16-6-2-3-7-18(16)23-14-17(19)21(27)28/h2-8,14H,9-13H2,1H3,(H,23,24)(H,27,28)
InChIKeyMOIFRRJHIVGARR-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.69
Rot. Bonds5

About 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid

4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid (PubChem CID 138002896) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid
PubChem CID138002896
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid
SMILESCN1CCN(c2ncccc2CNc2c(C(=O)O)cnc3ccccc23)CC1
InChIInChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)20-15(5-4-8-22-20)13-24-19-16-6-2-3-7-18(16)23-14-17(19)21(27)28/h2-8,14H,9-13H2,1H3,(H,23,24)(H,27,28)
InChIKeyMOIFRRJHIVGARR-UHFFFAOYSA-N
XLogP2.69
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid (CID 138002896) is 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid is CN1CCN(c2ncccc2CNc2c(C(=O)O)cnc3ccccc23)CC1.
What is the InChIKey of 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid?
The InChIKey is MOIFRRJHIVGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)20-15(5-4-8-22-20)13-24-19-16-6-2-3-7-18(16)23-14-17(19)21(27)28/h2-8,14H,9-13H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid?
4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid has a molecular weight of 377.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 138002896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).