1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine

C37H74N6 — CID 134339698

About 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine

1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine (PubChem CID 134339698) has the molecular formula C37H74N6 and a molecular weight of 603.04 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
• PubChem CID: 134339698
• Molecular Formula: C37H74N6
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.60
• IUPAC Name: 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
• SMILES: C[C@@H]1CN(CC(C)(C)C)CCC1N1CCN(C(C)(C)CCC(C)(C)CN2CCC(N3CCN(C(C)(C)C)CC3)CC2)CC1
• InChI: InChI=1S/C37H74N6/c1-31-28-39(29-34(2,3)4)19-14-33(31)41-22-26-43(27-23-41)37(10,11)16-15-36(8,9)30-38-17-12-32(13-18-38)40-20-24-42(25-21-40)35(5,6)7/h31-33H,12-30H2,1-11H3/t31-,33?/m1/s1
• InChIKey: UJHOGEUYRDGROJ-GWLFDFPQSA-N
• XLogP: 5.83
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine?

The IUPAC name of 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine (CID 134339698) is 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine.

What is the SMILES notation for 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine?

The canonical SMILES for 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine is C[C@@H]1CN(CC(C)(C)C)CCC1N1CCN(C(C)(C)CCC(C)(C)CN2CCC(N3CCN(C(C)(C)C)CC3)CC2)CC1.

What is the InChIKey of 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine?

The InChIKey is UJHOGEUYRDGROJ-GWLFDFPQSA-N. The full InChI is InChI=1S/C37H74N6/c1-31-28-39(29-34(2,3)4)19-14-33(31)41-22-26-43(27-23-41)37(10,11)16-15-36(8,9)30-38-17-12-32(13-18-38)40-20-24-42(25-21-40)35(5,6)7/h31-33H,12-30H2,1-11H3/t31-,33?/m1/s1.

What are the key properties of 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine?

1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine has a molecular weight of 603.04 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 134339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).