1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C18H18ClN5O2 — CID 56707594

IUPAC1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN(c3ccnc4cc(Cl)ccc34)C2)nn1
InChIInChI=1S/C18H18ClN5O2/c19-13-3-4-14-15(8-13)20-6-5-17(14)23-7-1-2-12(9-23)10-24-11-16(18(25)26)21-22-24/h3-6,8,11-12H,1-2,7,9-10H2,(H,25,26)
InChIKeyNNHYKGLMFGYVAB-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.09
Rot. Bonds4

About 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56707594) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56707594
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN(c3ccnc4cc(Cl)ccc34)C2)nn1
InChIInChI=1S/C18H18ClN5O2/c19-13-3-4-14-15(8-13)20-6-5-17(14)23-7-1-2-12(9-23)10-24-11-16(18(25)26)21-22-24/h3-6,8,11-12H,1-2,7,9-10H2,(H,25,26)
InChIKeyNNHYKGLMFGYVAB-UHFFFAOYSA-N
XLogP3.09
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-4-[3-(2-chloroethyl)piperidin-1-yl]quinoline
CID 63390489
1-(7-chloroquinolin-4-yl)azepan-3-amine
CID 70760365
4-[3-(triazol-1-ylmethyl)piperidin-1-yl]quinolin-7-ol
CID 166306574
1-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56716452
1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714395
1-[[(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95191744
2-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]oxyethanol
CID 133315313
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
CID 80669691
1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95200964
1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359
1-(7-chloroquinolin-4-yl)azetidin-3-amine
CID 63759432
(3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 56904897

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56707594) is 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCN(c3ccnc4cc(Cl)ccc34)C2)nn1.
What is the InChIKey of 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is NNHYKGLMFGYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-13-3-4-14-15(8-13)20-6-5-17(14)23-7-1-2-12(9-23)10-24-11-16(18(25)26)21-22-24/h3-6,8,11-12H,1-2,7,9-10H2,(H,25,26).
What are the key properties of 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 371.83 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56707594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).