1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine

C36H72N6O2 — CID 146526531

About 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine

1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine (PubChem CID 146526531) has the molecular formula C36H72N6O2 and a molecular weight of 621.01 g/mol. Its IUPAC name is 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
• PubChem CID: 146526531
• Molecular Formula: C36H72N6O2
• Molecular Weight: 621.01 g/mol
• Exact Mass: 620.57
• IUPAC Name: 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
• SMILES: COCCN1CC[C@H](CN2CCN(C(C)(C)CCC(C)(C)N3CCN(CC4CCN(CCOC(C)(C)C)CC4)CC3)CC2)C1
• InChI: InChI=1S/C36H72N6O2/c1-34(2,3)44-28-26-37-14-9-32(10-15-37)29-39-17-21-41(22-18-39)35(4,5)12-13-36(6,7)42-23-19-40(20-24-42)31-33-11-16-38(30-33)25-27-43-8/h32-33H,9-31H2,1-8H3/t33-/m0/s1
• InChIKey: KHUMGNHRKMUWMO-XIFFEERXSA-N
• XLogP: 4.05
• TPSA: 37.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.01
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine?

The IUPAC name of 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine (CID 146526531) is 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine.

What is the SMILES notation for 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine?

The canonical SMILES for 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine is COCCN1CC[C@H](CN2CCN(C(C)(C)CCC(C)(C)N3CCN(CC4CCN(CCOC(C)(C)C)CC4)CC3)CC2)C1.

What is the InChIKey of 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine?

The InChIKey is KHUMGNHRKMUWMO-XIFFEERXSA-N. The full InChI is InChI=1S/C36H72N6O2/c1-34(2,3)44-28-26-37-14-9-32(10-15-37)29-39-17-21-41(22-18-39)35(4,5)12-13-36(6,7)42-23-19-40(20-24-42)31-33-11-16-38(30-33)25-27-43-8/h32-33H,9-31H2,1-8H3/t33-/m0/s1.

What are the key properties of 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine?

1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine has a molecular weight of 621.01 g/mol, XLogP of 4.05, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine is sourced from PubChem (CID 146526531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).