(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

C24H31N3O3 — CID 11905939

IUPAC(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
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCN4CCC[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/t22-,24+/m1/s1
InChIKeyAISJZLDKTZIPOX-VWNXMTODSA-N
MW409.53 g/mol
LogP5.08
Rot. Bonds5

About (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

(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 (PubChem CID 11905939) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11905939
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(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
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCN4CCC[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/t22-,24+/m1/s1
InChIKeyAISJZLDKTZIPOX-VWNXMTODSA-N
XLogP5.08
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[N+]([O-])c1ccc(-c2ccc(CN3CCN4CCC[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]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AISJZLDKTZIPOX-VWNXMTODSA-N. 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/t22-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11905939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).