5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile

C24H20ClN5O3 — CID 118955432

IUPAC5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCC(Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C24H20ClN5O3/c1-14(28-20-7-6-17(12-26)30(2)24(20)32)18-9-15-10-19(25)22(11-21(15)29-23(18)31)33-13-16-5-3-4-8-27-16/h3-11,14,28H,13H2,1-2H3,(H,29,31)
InChIKeyPJBUFTGEHWYEER-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.90
Rot. Bonds6

About 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile

5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 118955432) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
PubChem CID118955432
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCC(Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C24H20ClN5O3/c1-14(28-20-7-6-17(12-26)30(2)24(20)32)18-9-15-10-19(25)22(11-21(15)29-23(18)31)33-13-16-5-3-4-8-27-16/h3-11,14,28H,13H2,1-2H3,(H,29,31)
InChIKeyPJBUFTGEHWYEER-UHFFFAOYSA-N
XLogP3.90
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The IUPAC name of 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile (CID 118955432) is 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The canonical SMILES for 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile is CC(Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.
What is the InChIKey of 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The InChIKey is PJBUFTGEHWYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-14(28-20-7-6-17(12-26)30(2)24(20)32)18-9-15-10-19(25)22(11-21(15)29-23(18)31)33-13-16-5-3-4-8-27-16/h3-11,14,28H,13H2,1-2H3,(H,29,31).
What are the key properties of 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 461.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 118955432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).