2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid

C17H21N3O3 — CID 7137955

IUPAC2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C17H21N3O3/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17(22)23)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyNTCUGZDQBSVACJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.28
Rot. Bonds3

About 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid

2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid (PubChem CID 7137955) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
PubChem CID7137955
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
SMILESCc1[nH]c2ccc(C(=O)O)cc2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C17H21N3O3/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17(22)23)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyNTCUGZDQBSVACJ-UHFFFAOYSA-N
XLogP1.28
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730968
6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
CID 1189503
methyl 2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730962
6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
CID 696344
3-[(dipropylamino)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylic acid
CID 7137933
6-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-quinolin-4-one
CID 730822
6-ethyl-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 702770
3-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole-5-carboxamide
CID 156841417
6-chloro-2-methyl-3-(morpholin-4-ylmethyl)-1H-quinolin-4-one
CID 730781
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
2-methyl-6-(2-methylpropoxy)-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 2240733

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid (CID 7137955) is 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid is Cc1[nH]c2ccc(C(=O)O)cc2c(=O)c1CN1CCN(C)CC1.
What is the InChIKey of 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The InChIKey is NTCUGZDQBSVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17(22)23)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 7137955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).