8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid

C21H16N4O4 — CID 58567111

IUPAC8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NCNc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C21H16N4O4/c26-20(27)16-9-7-12-3-1-5-14(18(12)24-16)22-11-23-15-6-2-4-13-8-10-17(21(28)29)25-19(13)15/h1-10,22-23H,11H2,(H,26,27)(H,28,29)
InChIKeyLNNDIIMRHYZKNQ-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.66
Rot. Bonds6

About 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid

8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid (PubChem CID 58567111) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid
PubChem CID58567111
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NCNc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C21H16N4O4/c26-20(27)16-9-7-12-3-1-5-14(18(12)24-16)22-11-23-15-6-2-4-13-8-10-17(21(28)29)25-19(13)15/h1-10,22-23H,11H2,(H,26,27)(H,28,29)
InChIKeyLNNDIIMRHYZKNQ-UHFFFAOYSA-N
XLogP3.66
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,10-phenanthroline-2,9-dicarboxylic Acid
CID 7567134
1,10-Phenanthroline-2-carboxylic acid
CID 99561
8-aminoquinoline-2-carboxylic Acid
CID 917054
8-(Methanesulfonamido)quinoline-2-carboxylic acid
CID 22670867
8-(Benzenesulfonamido)quinoline-2-carboxylic acid
CID 101161251
4-(3-Aminophenyl)-8-(methanesulfonamido)quinoline-2-carboxylic acid
CID 172441288
8-(Benzylsulfonylamino)quinoline-2-carboxylic acid
CID 172452846
3-[[2-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
Copper;bis(quinoline-2-carboxylic acid)
CID 129680371
Calcium quinolate
CID 129695117
3-[(E)-2-(4-fluorophenyl)ethenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)pyridine-2-carboxylic acid
CID 89053698

Frequently Asked Questions

What is the IUPAC name of 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid?
The IUPAC name of 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid (CID 58567111) is 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid is O=C(O)c1ccc2cccc(NCNc3cccc4ccc(C(=O)O)nc34)c2n1.
What is the InChIKey of 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid?
The InChIKey is LNNDIIMRHYZKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-20(27)16-9-7-12-3-1-5-14(18(12)24-16)22-11-23-15-6-2-4-13-8-10-17(21(28)29)25-19(13)15/h1-10,22-23H,11H2,(H,26,27)(H,28,29).
What are the key properties of 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid?
8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2-carboxyquinolin-8-yl)amino]methylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 58567111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).