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

C17H20N2O3 — CID 7137855

IUPAC2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCCC1
InChIInChI=1S/C17H20N2O3/c1-11-14(10-19-8-3-2-4-9-19)16(20)12-6-5-7-13(17(21)22)15(12)18-11/h5-7H,2-4,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyUSACLLKXWKSFQG-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.23
Rot. Bonds3

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

2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate (PubChem CID 7137855) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate.

Molecular Properties

Compound Name2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
PubChem CID7137855
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCCC1
InChIInChI=1S/C17H20N2O3/c1-11-14(10-19-8-3-2-4-9-19)16(20)12-6-5-7-13(17(21)22)15(12)18-11/h5-7H,2-4,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyUSACLLKXWKSFQG-UHFFFAOYSA-N
XLogP-0.23
TPSA77.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137853
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-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The IUPAC name of 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate (CID 7137855) is 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate.
What is the SMILES notation for 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The canonical SMILES for 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate is Cc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCCC1.
What is the InChIKey of 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
The InChIKey is USACLLKXWKSFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-14(10-19-8-3-2-4-9-19)16(20)12-6-5-7-13(17(21)22)15(12)18-11/h5-7H,2-4,8-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate?
2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate has a molecular weight of 300.36 g/mol, XLogP of -0.23, 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-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate is sourced from PubChem (CID 7137855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).