3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine

C36H56FN — CID 174182316

About 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine

3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine (PubChem CID 174182316) has the molecular formula C36H56FN and a molecular weight of 521.85 g/mol. Its IUPAC name is 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine.

Molecular Properties

• Compound Name: 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine
• PubChem CID: 174182316
• Molecular Formula: C36H56FN
• Molecular Weight: 521.85 g/mol
• Exact Mass: 521.44
• IUPAC Name: 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine
• SMILES: CCC(CCCC1CCC(F)CC1)C1=CC2C=C(C3CCC4CC(C5CCNC5)C=CC4C3)CCC2CC1
• InChI: InChI=1S/C36H56FN/c1-2-26(5-3-4-25-6-16-36(37)17-7-25)28-10-8-27-9-11-32(23-35(27)22-28)30-12-13-31-21-33(15-14-29(31)20-30)34-18-19-38-24-34/h14-15,22-23,25-27,29-31,33-36,38H,2-13,16-21,24H2,1H3
• InChIKey: DEQJBWMVRAVTDD-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.85
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine?

The IUPAC name of 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine (CID 174182316) is 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine.

What is the SMILES notation for 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine?

The canonical SMILES for 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine is CCC(CCCC1CCC(F)CC1)C1=CC2C=C(C3CCC4CC(C5CCNC5)C=CC4C3)CCC2CC1.

What is the InChIKey of 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine?

The InChIKey is DEQJBWMVRAVTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56FN/c1-2-26(5-3-4-25-6-16-36(37)17-7-25)28-10-8-27-9-11-32(23-35(27)22-28)30-12-13-31-21-33(15-14-29(31)20-30)34-18-19-38-24-34/h14-15,22-23,25-27,29-31,33-36,38H,2-13,16-21,24H2,1H3.

What are the key properties of 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine?

3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine has a molecular weight of 521.85 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[7-[6-(4-fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine is sourced from PubChem (CID 174182316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).