(1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C26H42N2O — CID 124824271

About (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124824271) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• PubChem CID: 124824271
• Molecular Formula: C26H42N2O
• Molecular Weight: 398.64 g/mol
• Exact Mass: 398.33
• IUPAC Name: (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• SMILES: CCCCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1
• InChI: InChI=1S/C26H42N2O/c1-2-3-4-8-20-29-24-15-13-22(14-16-24)21-28-19-18-27-17-9-12-25(27)26(28)23-10-6-5-7-11-23/h13-16,23,25-26H,2-12,17-21H2,1H3/t25-,26-/m1/s1
• InChIKey: FGSAFUBNHSXEAM-CLJLJLNGSA-N
• XLogP: 5.87
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The IUPAC name of (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124824271) is (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

What is the SMILES notation for (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The canonical SMILES for (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCCCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1.

What is the InChIKey of (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The InChIKey is FGSAFUBNHSXEAM-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H42N2O/c1-2-3-4-8-20-29-24-15-13-22(14-16-24)21-28-19-18-27-17-9-12-25(27)26(28)23-10-6-5-7-11-23/h13-16,23,25-26H,2-12,17-21H2,1H3/t25-,26-/m1/s1.

What are the key properties of (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

(1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 398.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124824271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).