6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

C25H27N3O3 — CID 10223717

IUPAC6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIInChI=1S/C25H27N3O3/c29-25-17-31-24-7-6-19(16-22(24)27-25)15-18-8-11-28(12-9-18)13-14-30-23-5-1-4-21-20(23)3-2-10-26-21/h1-7,10,16,18H,8-9,11-15,17H2,(H,27,29)
InChIKeyJESLIPCZKNHJMZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.90
Rot. Bonds6

About 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10223717) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10223717
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIInChI=1S/C25H27N3O3/c29-25-17-31-24-7-6-19(16-22(24)27-25)15-18-8-11-28(12-9-18)13-14-30-23-5-1-4-21-20(23)3-2-10-26-21/h1-7,10,16,18H,8-9,11-15,17H2,(H,27,29)
InChIKeyJESLIPCZKNHJMZ-UHFFFAOYSA-N
XLogP3.90
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10223717) is 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1.
What is the InChIKey of 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JESLIPCZKNHJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25-17-31-24-7-6-19(16-22(24)27-25)15-18-8-11-28(12-9-18)13-14-30-23-5-1-4-21-20(23)3-2-10-26-21/h1-7,10,16,18H,8-9,11-15,17H2,(H,27,29).
What are the key properties of 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 417.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-quinolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).