1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid

C26H32N6O7S — CID 69049066

IUPAC1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
SMILESCN(CC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H32N6O7S/c1-28(40(38,39)22-10-6-5-9-21(22)32(36)37)18-26-19-30(24(34)35)16-23(33)31(26)17-25(27-26)11-13-29(14-12-25)15-20-7-3-2-4-8-20/h2-10,27H,11-19H2,1H3,(H,34,35)
InChIKeyUYXLXHSPGBUWPD-UHFFFAOYSA-N
MW572.64 g/mol
LogP1.37
Rot. Bonds7

About 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid

1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid (PubChem CID 69049066) has the molecular formula C26H32N6O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid.

Molecular Properties

Compound Name1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
PubChem CID69049066
Molecular FormulaC26H32N6O7S
Molecular Weight572.64 g/mol
Exact Mass572.21
IUPAC Name1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
SMILESCN(CC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H32N6O7S/c1-28(40(38,39)22-10-6-5-9-21(22)32(36)37)18-26-19-30(24(34)35)16-23(33)31(26)17-25(27-26)11-13-29(14-12-25)15-20-7-3-2-4-8-20/h2-10,27H,11-19H2,1H3,(H,34,35)
InChIKeyUYXLXHSPGBUWPD-UHFFFAOYSA-N
XLogP1.37
TPSA156.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid with MolForge

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Related Compounds

1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
CID 69050735
1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69077981
4-[[4-[2-(N-(2-nitrophenyl)sulfonyl-4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327545
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 125491766
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 170372081
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The IUPAC name of 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid (CID 69049066) is 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid.
What is the SMILES notation for 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The canonical SMILES for 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid is CN(CC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The InChIKey is UYXLXHSPGBUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O7S/c1-28(40(38,39)22-10-6-5-9-21(22)32(36)37)18-26-19-30(24(34)35)16-23(33)31(26)17-25(27-26)11-13-29(14-12-25)15-20-7-3-2-4-8-20/h2-10,27H,11-19H2,1H3,(H,34,35).
What are the key properties of 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid is sourced from PubChem (CID 69049066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).