6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C25H28N4O3 — CID 10159927

IUPAC6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H28N4O3/c1-18-5-7-20-21(26-18)3-2-4-23(20)31-14-13-28-9-11-29(12-10-28)16-19-6-8-24-22(15-19)27-25(30)17-32-24/h2-8,15H,9-14,16-17H2,1H3,(H,27,30)
InChIKeyJXYPPXBLBAOPFD-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.07
Rot. Bonds6

About 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10159927) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10159927
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H28N4O3/c1-18-5-7-20-21(26-18)3-2-4-23(20)31-14-13-28-9-11-29(12-10-28)16-19-6-8-24-22(15-19)27-25(30)17-32-24/h2-8,15H,9-14,16-17H2,1H3,(H,27,30)
InChIKeyJXYPPXBLBAOPFD-UHFFFAOYSA-N
XLogP3.07
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10159927) is 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JXYPPXBLBAOPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-5-7-20-21(26-18)3-2-4-23(20)31-14-13-28-9-11-29(12-10-28)16-19-6-8-24-22(15-19)27-25(30)17-32-24/h2-8,15H,9-14,16-17H2,1H3,(H,27,30).
What are the key properties of 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 432.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10159927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).