methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate

C21H24N5O2+ — CID 8595371

IUPACmethyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCN(c3ncccn3)CC2)nc2ccccc2c1C
InChIInChI=1S/C21H23N5O2/c1-15-16-6-3-4-7-17(16)24-18(19(15)20(27)28-2)14-25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9H,10-14H2,1-2H3/p+1
InChIKeyAIURVIDCPQKTJR-UHFFFAOYSA-O
MW378.46 g/mol
LogP1.02
Rot. Bonds4

About methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate

methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate (PubChem CID 8595371) has the molecular formula C21H24N5O2+ and a molecular weight of 378.46 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
PubChem CID8595371
Molecular FormulaC21H24N5O2+
Molecular Weight378.46 g/mol
Exact Mass378.19
IUPAC Namemethyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCN(c3ncccn3)CC2)nc2ccccc2c1C
InChIInChI=1S/C21H23N5O2/c1-15-16-6-3-4-7-17(16)24-18(19(15)20(27)28-2)14-25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9H,10-14H2,1-2H3/p+1
InChIKeyAIURVIDCPQKTJR-UHFFFAOYSA-O
XLogP1.02
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate
CID 9000659
ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8962604
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8540042
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292
ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8899381
methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8542021
methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541928
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
methyl 4-methyl-2-[[2-(2-oxoazepan-1-yl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 8603142

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate (CID 8595371) is methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate is COC(=O)c1c(C[NH+]2CCN(c3ncccn3)CC2)nc2ccccc2c1C.
What is the InChIKey of methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The InChIKey is AIURVIDCPQKTJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O2/c1-15-16-6-3-4-7-17(16)24-18(19(15)20(27)28-2)14-25-10-12-26(13-11-25)21-22-8-5-9-23-21/h3-9H,10-14H2,1-2H3/p+1.
What are the key properties of methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate has a molecular weight of 378.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 8595371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).