ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate

C18H18ClN3O2 — CID 133387122

IUPACethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1
InChIInChI=1S/C18H18ClN3O2/c1-3-24-17(23)18(2)6-7-22(11-18)16-8-12(10-20)14-9-13(19)4-5-15(14)21-16/h4-5,8-9H,3,6-7,11H2,1-2H3
InChIKeyJPMLEOYARHLJGP-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.54
Rot. Bonds3

About ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate

ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 133387122) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
PubChem CID133387122
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nameethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1
InChIInChI=1S/C18H18ClN3O2/c1-3-24-17(23)18(2)6-7-22(11-18)16-8-12(10-20)14-9-13(19)4-5-15(14)21-16/h4-5,8-9H,3,6-7,11H2,1-2H3
InChIKeyJPMLEOYARHLJGP-UHFFFAOYSA-N
XLogP3.54
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carbonitrile
CID 133410643
6-chloro-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]quinoline-4-carbonitrile
CID 133304507
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
CID 133387279
ethyl 3-methyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylate
CID 133387250
ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate
CID 133387197
6-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonitrile
CID 133426490
6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile
CID 133327781
methyl 1-(6-chloro-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362813
6-chloro-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonitrile
CID 75455040
ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387283

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate (CID 133387122) is ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1.
What is the InChIKey of ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is JPMLEOYARHLJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-3-24-17(23)18(2)6-7-22(11-18)16-8-12(10-20)14-9-13(19)4-5-15(14)21-16/h4-5,8-9H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate?
ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 133387122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).