methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate

C19H19N3O4 — CID 68601004

IUPACmethyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)N2CCCC2C#N)c2ccc(C)cc2n1
InChIInChI=1S/C19H19N3O4/c1-12-5-6-14-15(8-12)21-16(19(24)25-2)9-17(14)26-11-18(23)22-7-3-4-13(22)10-20/h5-6,8-9,13H,3-4,7,11H2,1-2H3
InChIKeyXGRRDLXILVIZON-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.22
Rot. Bonds4

About methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate

methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate (PubChem CID 68601004) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate
PubChem CID68601004
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namemethyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)N2CCCC2C#N)c2ccc(C)cc2n1
InChIInChI=1S/C19H19N3O4/c1-12-5-6-14-15(8-12)21-16(19(24)25-2)9-17(14)26-11-18(23)22-7-3-4-13(22)10-20/h5-6,8-9,13H,3-4,7,11H2,1-2H3
InChIKeyXGRRDLXILVIZON-UHFFFAOYSA-N
XLogP2.22
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonitrile
CID 73353424
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68601037
butyl 4-[2-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68600530
(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 25175217
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68598256
butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate
CID 68597020
butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599629
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600277
ethyl 4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carboxylate
CID 68598683
4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597886
4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68601640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate (CID 68601004) is methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)N2CCCC2C#N)c2ccc(C)cc2n1.
What is the InChIKey of methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate?
The InChIKey is XGRRDLXILVIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-5-6-14-15(8-12)21-16(19(24)25-2)9-17(14)26-11-18(23)22-7-3-4-13(22)10-20/h5-6,8-9,13H,3-4,7,11H2,1-2H3.
What are the key properties of methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate?
methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carboxylate is sourced from PubChem (CID 68601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).