1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C18H22N4O3 — CID 122004545

IUPAC1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(CNC(=O)N2CCC(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C18H22N4O3/c1-21(2)16-9-13(14-5-3-4-6-15(14)20-16)10-19-18(25)22-8-7-12(11-22)17(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyBDNGMAGFGCBBFF-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.92
Rot. Bonds4

About 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004545) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004545
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(CNC(=O)N2CCC(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C18H22N4O3/c1-21(2)16-9-13(14-5-3-4-6-15(14)20-16)10-19-18(25)22-8-7-12(11-22)17(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyBDNGMAGFGCBBFF-UHFFFAOYSA-N
XLogP1.92
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71867527
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
CID 167951101
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119139135
ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775138
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[2-(dimethylamino)quinolin-4-yl]methyl]acetamide;dihydrochloride
CID 119896545
(2S,5R)-N-[[2-(dimethylamino)quinolin-4-yl]methyl]-5-ethyloxolane-2-carboxamide
CID 96539251
3-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122004546
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 71869690
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 71989359
N-[(2-methoxyquinolin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 155949082
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004545) is 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is CN(C)c1cc(CNC(=O)N2CCC(C(=O)O)C2)c2ccccc2n1.
What is the InChIKey of 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BDNGMAGFGCBBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(2)16-9-13(14-5-3-4-6-15(14)20-16)10-19-18(25)22-8-7-12(11-22)17(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).