diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate

C21H22N3O4+ — CID 6972160

IUPACdiethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCc3cccnc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-3-27-20(25)15-7-8-18-16(10-15)19(17(13-23-18)21(26)28-4-2)24-12-14-6-5-9-22-11-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)/p+1
InChIKeyWTAUIYVTPKXOEJ-UHFFFAOYSA-O
MW380.42 g/mol
LogP3.01
Rot. Bonds7

About diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate

diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate (PubChem CID 6972160) has the molecular formula C21H22N3O4+ and a molecular weight of 380.42 g/mol. Its IUPAC name is diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
PubChem CID6972160
Molecular FormulaC21H22N3O4+
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Namediethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCc3cccnc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-3-27-20(25)15-7-8-18-16(10-15)19(17(13-23-18)21(26)28-4-2)24-12-14-6-5-9-22-11-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)/p+1
InChIKeyWTAUIYVTPKXOEJ-UHFFFAOYSA-O
XLogP3.01
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
CID 6929397
ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
CID 6973230
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
CID 7085234
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
CID 163841784

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate (CID 6972160) is diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate is CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCc3cccnc3)c2c1.
What is the InChIKey of diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate?
The InChIKey is WTAUIYVTPKXOEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O4/c1-3-27-20(25)15-7-8-18-16(10-15)19(17(13-23-18)21(26)28-4-2)24-12-14-6-5-9-22-11-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)/p+1.
What are the key properties of diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate?
diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(pyridin-3-ylmethylamino)quinolin-1-ium-3,6-dicarboxylate is sourced from PubChem (CID 6972160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).