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

C24H25N3O3 — CID 44588743

IUPAC6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25N3O3/c1-16-5-7-19-20(25-16)3-2-4-22(19)30-18-9-11-27(12-10-18)14-17-6-8-23-21(13-17)26-24(28)15-29-23/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28)
InChIKeyBSIMRAQOAKLGIQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.92
Rot. Bonds4

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

6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 44588743) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID44588743
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25N3O3/c1-16-5-7-19-20(25-16)3-2-4-22(19)30-18-9-11-27(12-10-18)14-17-6-8-23-21(13-17)26-24(28)15-29-23/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28)
InChIKeyBSIMRAQOAKLGIQ-UHFFFAOYSA-N
XLogP3.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 44588743) is 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BSIMRAQOAKLGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-5-7-19-20(25-16)3-2-4-22(19)30-18-9-11-27(12-10-18)14-17-6-8-23-21(13-17)26-24(28)15-29-23/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,28).
What are the key properties of 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 403.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methylquinolin-5-yl)oxypiperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44588743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).