1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C26H28N4O4S — CID 20931629

IUPAC1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)c(C)cc21
InChIInChI=1S/C26H28N4O4S/c1-18-16-22-23(34-15-14-29(22)19(2)31)17-24(18)35(32,33)28-12-9-26(10-13-28)25-8-5-11-30(25)21-7-4-3-6-20(21)27-26/h3-8,11,16-17,27H,9-10,12-15H2,1-2H3
InChIKeyOXVXMDLOKMWRKX-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.64
Rot. Bonds2

About 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 20931629) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID20931629
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)c(C)cc21
InChIInChI=1S/C26H28N4O4S/c1-18-16-22-23(34-15-14-29(22)19(2)31)17-24(18)35(32,33)28-12-9-26(10-13-28)25-8-5-11-30(25)21-7-4-3-6-20(21)27-26/h3-8,11,16-17,27H,9-10,12-15H2,1-2H3
InChIKeyOXVXMDLOKMWRKX-UHFFFAOYSA-N
XLogP3.64
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 20931629) is 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)c(C)cc21.
What is the InChIKey of 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is OXVXMDLOKMWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-18-16-22-23(34-15-14-29(22)19(2)31)17-24(18)35(32,33)28-12-9-26(10-13-28)25-8-5-11-30(25)21-7-4-3-6-20(21)27-26/h3-8,11,16-17,27H,9-10,12-15H2,1-2H3.
What are the key properties of 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 492.60 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-7-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 20931629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).