6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid

C21H14ClN3O4 — CID 71077399

IUPAC6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1cnc2ccccc2c1
InChIInChI=1S/C21H14ClN3O4/c22-15-6-12-8-16(21(28)29)20(27)25-18(12)13(7-15)9-24-19(26)14-5-11-3-1-2-4-17(11)23-10-14/h1-8,10H,9H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyAWIGAHVJFIJARR-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.36
Rot. Bonds4

About 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid

6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid (PubChem CID 71077399) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
PubChem CID71077399
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1cnc2ccccc2c1
InChIInChI=1S/C21H14ClN3O4/c22-15-6-12-8-16(21(28)29)20(27)25-18(12)13(7-15)9-24-19(26)14-5-11-3-1-2-4-17(11)23-10-14/h1-8,10H,9H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyAWIGAHVJFIJARR-UHFFFAOYSA-N
XLogP3.36
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-oxo-8-[(pyrazine-2-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077568
6-chloro-8-[[[2-(2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077439
6-chloro-2-oxo-8-[(pyridin-3-ylcarbamoylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077330
6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid
CID 71077641
6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077704
6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077378
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]quinoline-3-carboxamide
CID 56755942
N-(2-methoxyethyl)quinoline-3-carboxamide
CID 110694742
8-bromo-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553154
N-[(2-chlorophenyl)methyl]-3-quinolin-3-ylbenzamide
CID 46389949
N-(5-hydroxypentyl)quinoline-3-carboxamide
CID 110489508

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid (CID 71077399) is 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid is O=C(NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1cnc2ccccc2c1.
What is the InChIKey of 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid?
The InChIKey is AWIGAHVJFIJARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-15-6-12-8-16(21(28)29)20(27)25-18(12)13(7-15)9-24-19(26)14-5-11-3-1-2-4-17(11)23-10-14/h1-8,10H,9H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid?
6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid has a molecular weight of 407.81 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).