3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide

C24H21ClN4O3 — CID 118956645

IUPAC3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide
SMILESNC(=O)c1cccc(NCCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1
InChIInChI=1S/C24H21ClN4O3/c25-20-12-17-10-16(7-9-28-18-6-3-4-15(11-18)23(26)30)24(31)29-21(17)13-22(20)32-14-19-5-1-2-8-27-19/h1-6,8,10-13,28H,7,9,14H2,(H2,26,30)(H,29,31)
InChIKeyCEAQTVSJHMEDBP-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.91
Rot. Bonds8

About 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide

3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide (PubChem CID 118956645) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide.

Molecular Properties

Compound Name3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide
PubChem CID118956645
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide
SMILESNC(=O)c1cccc(NCCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1
InChIInChI=1S/C24H21ClN4O3/c25-20-12-17-10-16(7-9-28-18-6-3-4-15(11-18)23(26)30)24(31)29-21(17)13-22(20)32-14-19-5-1-2-8-27-19/h1-6,8,10-13,28H,7,9,14H2,(H2,26,30)(H,29,31)
InChIKeyCEAQTVSJHMEDBP-UHFFFAOYSA-N
XLogP3.91
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide?
The IUPAC name of 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide (CID 118956645) is 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide.
What is the SMILES notation for 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide?
The canonical SMILES for 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide is NC(=O)c1cccc(NCCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1.
What is the InChIKey of 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide?
The InChIKey is CEAQTVSJHMEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c25-20-12-17-10-16(7-9-28-18-6-3-4-15(11-18)23(26)30)24(31)29-21(17)13-22(20)32-14-19-5-1-2-8-27-19/h1-6,8,10-13,28H,7,9,14H2,(H2,26,30)(H,29,31).
What are the key properties of 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide?
3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide has a molecular weight of 448.91 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]benzamide is sourced from PubChem (CID 118956645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).