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

C36H72N6 — CID 134582770

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

1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine (PubChem CID 134582770) has the molecular formula C36H72N6 and a molecular weight of 589.01 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
• PubChem CID: 134582770
• Molecular Formula: C36H72N6
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.58
• IUPAC Name: 1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
• SMILES: C[C@@H]1CN(CC(C)(C)C)CCC1N1CCN(C(C)(C)CC(C)(C)CN2CCC(N3CCN(C(C)(C)C)CC3)CC2)CC1
• InChI: InChI=1S/C36H72N6/c1-30-26-38(28-33(2,3)4)17-14-32(30)40-20-24-42(25-21-40)36(10,11)27-35(8,9)29-37-15-12-31(13-16-37)39-18-22-41(23-19-39)34(5,6)7/h30-32H,12-29H2,1-11H3/t30-,32?/m1/s1
• InChIKey: LHFXMZKIWQUKPP-VETVTEPKSA-N
• XLogP: 5.44
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine (CID 134582770) is 1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine.

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

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

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

The InChIKey is LHFXMZKIWQUKPP-VETVTEPKSA-N. The full InChI is InChI=1S/C36H72N6/c1-30-26-38(28-33(2,3)4)17-14-32(30)40-20-24-42(25-21-40)36(10,11)27-35(8,9)29-37-15-12-31(13-16-37)39-18-22-41(23-19-39)34(5,6)7/h30-32H,12-29H2,1-11H3/t30-,32?/m1/s1.

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

1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine has a molecular weight of 589.01 g/mol, XLogP of 5.44, 8 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-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 134582770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).