4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one

C25H27N3O3 — CID 46551887

IUPAC4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
SMILESCC(c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C12CCCC2
InChIInChI=1S/C25H27N3O3/c1-17(22-15-18-9-3-6-12-21(18)31-22)27(2)16-23(29)28-20-11-5-4-10-19(20)26-24(30)25(28)13-7-8-14-25/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3,(H,26,30)
InChIKeyQBPOLKAOZNPBAO-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.72
Rot. Bonds4

About 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one

4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one (PubChem CID 46551887) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
PubChem CID46551887
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
SMILESCC(c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C12CCCC2
InChIInChI=1S/C25H27N3O3/c1-17(22-15-18-9-3-6-12-21(18)31-22)27(2)16-23(29)28-20-11-5-4-10-19(20)26-24(30)25(28)13-7-8-14-25/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3,(H,26,30)
InChIKeyQBPOLKAOZNPBAO-UHFFFAOYSA-N
XLogP4.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The IUPAC name of 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one (CID 46551887) is 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The canonical SMILES for 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one is CC(c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C12CCCC2.
What is the InChIKey of 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The InChIKey is QBPOLKAOZNPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(22-15-18-9-3-6-12-21(18)31-22)27(2)16-23(29)28-20-11-5-4-10-19(20)26-24(30)25(28)13-7-8-14-25/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3,(H,26,30).
What are the key properties of 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one has a molecular weight of 417.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 46551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).