3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H20ClN3O3 — CID 50958806

IUPAC3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESC/C(=C\c1ccco1)CN1CCN(c2ccc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-13(11-14-3-2-10-25-14)12-21-6-8-22(9-7-21)16-5-4-15(19)17(20-16)18(23)24/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)/b13-11+
InChIKeyMLRSTLBBZPGVFH-ACCUITESSA-N
MW361.83 g/mol
LogP3.25
Rot. Bonds5

About 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid

3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 50958806) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID50958806
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESC/C(=C\c1ccco1)CN1CCN(c2ccc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-13(11-14-3-2-10-25-14)12-21-6-8-22(9-7-21)16-5-4-15(19)17(20-16)18(23)24/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)/b13-11+
InChIKeyMLRSTLBBZPGVFH-ACCUITESSA-N
XLogP3.25
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 56878278
2-[2-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]benzimidazol-1-yl]ethanol
CID 50981831
3-chloro-6-(1-oxo-1,4-thiazinan-4-yl)pyridine-2-carboxylic acid
CID 54975157
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
CID 114460162
5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42529918
2-(4-benzylpiperazin-1-yl)-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
CID 1185547
[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]pyrrolidin-3-yl]methanamine
CID 50948250
3-chloro-6-(3-methylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 61224854
4-[(2S)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 95127074
2-[4-(5-chloro-8-methylquinolin-2-yl)piperazin-1-yl]acetamide
CID 75443207
3-chloro-6-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 72889396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 50958806) is 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid is C/C(=C\c1ccco1)CN1CCN(c2ccc(Cl)c(C(=O)O)n2)CC1.
What is the InChIKey of 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is MLRSTLBBZPGVFH-ACCUITESSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-13(11-14-3-2-10-25-14)12-21-6-8-22(9-7-21)16-5-4-15(19)17(20-16)18(23)24/h2-5,10-11H,6-9,12H2,1H3,(H,23,24)/b13-11+.
What are the key properties of 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid?
3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 50958806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).