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

C25H27N3O4 — CID 10274490

IUPAC6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H27N3O4/c1-17-5-7-20-21(26-17)3-2-4-23(20)30-14-13-28-11-9-18(10-12-28)32-19-6-8-24-22(15-19)27-25(29)16-31-24/h2-8,15,18H,9-14,16H2,1H3,(H,27,29)
InChIKeyPWHPRGMEALBWAR-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.80
Rot. Bonds6

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

6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one (PubChem CID 10274490) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
PubChem CID10274490
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C25H27N3O4/c1-17-5-7-20-21(26-17)3-2-4-23(20)30-14-13-28-11-9-18(10-12-28)32-19-6-8-24-22(15-19)27-25(29)16-31-24/h2-8,15,18H,9-14,16H2,1H3,(H,27,29)
InChIKeyPWHPRGMEALBWAR-UHFFFAOYSA-N
XLogP3.80
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one (CID 10274490) is 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is PWHPRGMEALBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-5-7-20-21(26-17)3-2-4-23(20)30-14-13-28-11-9-18(10-12-28)32-19-6-8-24-22(15-19)27-25(29)16-31-24/h2-8,15,18H,9-14,16H2,1H3,(H,27,29).
What are the key properties of 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one?
6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 433.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10274490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).