2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate

C16H18N2O3 — CID 7137853

IUPAC2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCC1
InChIInChI=1S/C16H18N2O3/c1-10-13(9-18-7-2-3-8-18)15(19)11-5-4-6-12(16(20)21)14(11)17-10/h4-6H,2-3,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVTAYMXNZQYSMJZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.62
Rot. Bonds3

About 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate

2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate (PubChem CID 7137853) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate.

Molecular Properties

Compound Name2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
PubChem CID7137853
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCC1
InChIInChI=1S/C16H18N2O3/c1-10-13(9-18-7-2-3-8-18)15(19)11-5-4-6-12(16(20)21)14(11)17-10/h4-6H,2-3,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVTAYMXNZQYSMJZ-UHFFFAOYSA-N
XLogP-0.62
TPSA77.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-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

2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137855
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 7137887
2,3-dimethyl-1H-indole-7-carboxylate
CID 6950947
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 4671232
bis(1-ethylpyrrolidin-1-ium);phthalate
CID 159805244
7-chloro-2,8-dimethyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3368624
2-(8-hydroxy-2-methyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84696464
3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
CID 7137888
7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 3635045
methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 102537528
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate
CID 4558733

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The IUPAC name of 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate (CID 7137853) is 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate.
What is the SMILES notation for 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The canonical SMILES for 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate is Cc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCC1.
What is the InChIKey of 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The InChIKey is VTAYMXNZQYSMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-13(9-18-7-2-3-8-18)15(19)11-5-4-6-12(16(20)21)14(11)17-10/h4-6H,2-3,7-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate has a molecular weight of 286.33 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate is sourced from PubChem (CID 7137853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).