3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid

C22H20ClN5O3 — CID 175992718

IUPAC3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid
SMILESCC(Nc1cnccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12
InChIInChI=1S/C22H20ClN5O3/c1-13(26-19-12-25-3-2-16(19)22(29)30)17-9-15(23)10-18-14(11-24)8-20(27-21(17)18)28-4-6-31-7-5-28/h2-3,8-10,12-13,26H,4-7H2,1H3,(H,29,30)
InChIKeyOYDVKFZJXCELPK-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.86
Rot. Bonds5

About 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid

3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid (PubChem CID 175992718) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid
PubChem CID175992718
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid
SMILESCC(Nc1cnccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12
InChIInChI=1S/C22H20ClN5O3/c1-13(26-19-12-25-3-2-16(19)22(29)30)17-9-15(23)10-18-14(11-24)8-20(27-21(17)18)28-4-6-31-7-5-28/h2-3,8-10,12-13,26H,4-7H2,1H3,(H,29,30)
InChIKeyOYDVKFZJXCELPK-UHFFFAOYSA-N
XLogP3.86
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid (CID 175992718) is 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid is CC(Nc1cnccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12.
What is the InChIKey of 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid?
The InChIKey is OYDVKFZJXCELPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-13(26-19-12-25-3-2-16(19)22(29)30)17-9-15(23)10-18-14(11-24)8-20(27-21(17)18)28-4-6-31-7-5-28/h2-3,8-10,12-13,26H,4-7H2,1H3,(H,29,30).
What are the key properties of 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid?
3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid has a molecular weight of 437.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 175992718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).