propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate

C21H29N2O3+ — CID 4220962

IUPACpropyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
SMILESCCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCC(C)CC3)c(=O)c2c1
InChIInChI=1S/C21H28N2O3/c1-4-11-26-21(25)16-5-6-19-17(12-16)20(24)18(15(3)22-19)13-23-9-7-14(2)8-10-23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,22,24)/p+1
InChIKeyMFAUSTDDNGMOEN-UHFFFAOYSA-O
MW357.47 g/mol
LogP2.22
Rot. Bonds5

About propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate

propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 4220962) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namepropyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
PubChem CID4220962
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Namepropyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
SMILESCCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCC(C)CC3)c(=O)c2c1
InChIInChI=1S/C21H28N2O3/c1-4-11-26-21(25)16-5-6-19-17(12-16)20(24)18(15(3)22-19)13-23-9-7-14(2)8-10-23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,22,24)/p+1
InChIKeyMFAUSTDDNGMOEN-UHFFFAOYSA-O
XLogP2.22
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-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-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4605637
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
6-ethoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252292
6-methoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3601199
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
methyl 2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730962
propyl 2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7109613
6-ethoxy-2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252291
6-ethoxy-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 6973135
6-(dimethylamino)-2-methyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 7212957
2,6,8-trimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3303637
6-fluoro-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 7212509

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate (CID 4220962) is propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate is CCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCC(C)CC3)c(=O)c2c1.
What is the InChIKey of propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is MFAUSTDDNGMOEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-4-11-26-21(25)16-5-6-19-17(12-16)20(24)18(15(3)22-19)13-23-9-7-14(2)8-10-23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,22,24)/p+1.
What are the key properties of propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate?
propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 357.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 4220962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).