(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

C24H33N3O3+2 — CID 11905938

IUPAC(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESO=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+]4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1
InChIInChI=1S/C24H31N3O3/c28-27(29)20-10-8-18(9-11-20)23-13-12-21(30-23)17-26-16-15-25-14-4-7-22(25)24(26)19-5-2-1-3-6-19/h8-13,19,22,24H,1-7,14-17H2/p+2/t22-,24+/m1/s1
InChIKeyAISJZLDKTZIPOX-VWNXMTODSA-P
MW411.55 g/mol
LogP2.25
Rot. Bonds5

About (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium

(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (PubChem CID 11905938) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.

Molecular Properties

Compound Name(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
PubChem CID11905938
Molecular FormulaC24H33N3O3+2
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
SMILESO=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+]4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1
InChIInChI=1S/C24H31N3O3/c28-27(29)20-10-8-18(9-11-20)23-13-12-21(30-23)17-26-16-15-25-14-4-7-22(25)24(26)19-5-2-1-3-6-19/h8-13,19,22,24H,1-7,14-17H2/p+2/t22-,24+/m1/s1
InChIKeyAISJZLDKTZIPOX-VWNXMTODSA-P
XLogP2.25
TPSA65.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium with MolForge

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Related Compounds

1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 11905939
[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
CID 4207881
4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962837
[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355829
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911164
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The IUPAC name of (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium (CID 11905938) is (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium.
What is the SMILES notation for (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The canonical SMILES for (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is O=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+]4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1.
What is the InChIKey of (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
The InChIKey is AISJZLDKTZIPOX-VWNXMTODSA-P. The full InChI is InChI=1S/C24H31N3O3/c28-27(29)20-10-8-18(9-11-20)23-13-12-21(30-23)17-26-16-15-25-14-4-7-22(25)24(26)19-5-2-1-3-6-19/h8-13,19,22,24H,1-7,14-17H2/p+2/t22-,24+/m1/s1.
What are the key properties of (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium?
(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium has a molecular weight of 411.55 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium is sourced from PubChem (CID 11905938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).