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

C27H31N3O3 — CID 10225553

IUPAC6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-2-5-25(22)32-15-3-12-30-13-10-20(11-14-30)16-21-7-9-26-24(17-21)29-27(31)18-33-26/h2,4-9,17,20H,3,10-16,18H2,1H3,(H,29,31)
InChIKeyYFAPUSXUACZEQJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.60
Rot. Bonds7

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

6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10225553) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10225553
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-2-5-25(22)32-15-3-12-30-13-10-20(11-14-30)16-21-7-9-26-24(17-21)29-27(31)18-33-26/h2,4-9,17,20H,3,10-16,18H2,1H3,(H,29,31)
InChIKeyYFAPUSXUACZEQJ-UHFFFAOYSA-N
XLogP4.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10159927
6-[[1-(2-cinnolin-5-yloxyethyl)piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10295511
6-[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
CID 10274490
6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 10309968
6-[1-[3-(7-chloro-2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]oxy-4H-1,4-benzoxazin-3-one
CID 10184428
4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one
CID 10139485
N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
CID 24865725
2,6-dimethyl-4-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]morpholine
CID 85335370
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
2-(dimethylamino)-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 10127673
2-chloro-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 69353335
N-cyclopentyl-3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]benzamide
CID 10195487

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10225553) is 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YFAPUSXUACZEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-2-5-25(22)32-15-3-12-30-13-10-20(11-14-30)16-21-7-9-26-24(17-21)29-27(31)18-33-26/h2,4-9,17,20H,3,10-16,18H2,1H3,(H,29,31).
What are the key properties of 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 445.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).