2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile

C27H28N4O3 — CID 22326660

IUPAC2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIInChI=1S/C27H28N4O3/c1-18-2-4-22-23(29-18)14-21(16-28)15-26(22)33-11-10-31-8-6-19(7-9-31)12-20-3-5-25-24(13-20)30-27(32)17-34-25/h2-5,13-15,19H,6-12,17H2,1H3,(H,30,32)
InChIKeyLPJXWMSBQMJCDG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.08
Rot. Bonds6

About 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile

2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile (PubChem CID 22326660) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile
PubChem CID22326660
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIInChI=1S/C27H28N4O3/c1-18-2-4-22-23(29-18)14-21(16-28)15-26(22)33-11-10-31-8-6-19(7-9-31)12-20-3-5-25-24(13-20)30-27(32)17-34-25/h2-5,13-15,19H,6-12,17H2,1H3,(H,30,32)
InChIKeyLPJXWMSBQMJCDG-UHFFFAOYSA-N
XLogP4.08
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile?
The IUPAC name of 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile (CID 22326660) is 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile.
What is the SMILES notation for 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile?
The canonical SMILES for 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile?
The InChIKey is LPJXWMSBQMJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-2-4-22-23(29-18)14-21(16-28)15-26(22)33-11-10-31-8-6-19(7-9-31)12-20-3-5-25-24(13-20)30-27(32)17-34-25/h2-5,13-15,19H,6-12,17H2,1H3,(H,30,32).
What are the key properties of 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile?
2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-1-yl]ethoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 22326660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).