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

C27H31N3O3 — CID 10114480

IUPAC4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-3-5-25(22)32-15-14-30-12-10-20(11-13-30)16-21-7-9-26-24(17-21)29(2)27(31)18-33-26/h3-9,17,20H,10-16,18H2,1-2H3
InChIKeyWZBKUESQVZMMIH-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.23
Rot. Bonds6

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

4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 10114480) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID10114480
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-3-5-25(22)32-15-14-30-12-10-20(11-13-30)16-21-7-9-26-24(17-21)29(2)27(31)18-33-26/h3-9,17,20H,10-16,18H2,1-2H3
InChIKeyWZBKUESQVZMMIH-UHFFFAOYSA-N
XLogP4.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one (CID 10114480) is 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is WZBKUESQVZMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-3-5-25(22)32-15-14-30-12-10-20(11-13-30)16-21-7-9-26-24(17-21)29(2)27(31)18-33-26/h3-9,17,20H,10-16,18H2,1-2H3.
What are the key properties of 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one?
4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 445.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10114480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).