3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one

C28H56N6O2 — CID 21136883

About 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one

3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one (PubChem CID 21136883) has the molecular formula C28H56N6O2 and a molecular weight of 508.80 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one
• PubChem CID: 21136883
• Molecular Formula: C28H56N6O2
• Molecular Weight: 508.80 g/mol
• Exact Mass: 508.45
• IUPAC Name: 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one
• SMILES: CN1C(C)(C)CN(CCNCCCCCCNCCN2CC(C)(C)N(C)C(C)(C)C2=O)C(=O)C1(C)C
• InChI: InChI=1S/C28H56N6O2/c1-25(2)21-33(23(35)27(5,6)31(25)9)19-17-29-15-13-11-12-14-16-30-18-20-34-22-26(3,4)32(10)28(7,8)24(34)36/h29-30H,11-22H2,1-10H3
• InChIKey: WPQMZJUNXYEOKZ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 71.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.80
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one?

The IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one (CID 21136883) is 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one.

What is the SMILES notation for 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one?

The canonical SMILES for 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one is CN1C(C)(C)CN(CCNCCCCCCNCCN2CC(C)(C)N(C)C(C)(C)C2=O)C(=O)C1(C)C.

What is the InChIKey of 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one?

The InChIKey is WPQMZJUNXYEOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N6O2/c1-25(2)21-33(23(35)27(5,6)31(25)9)19-17-29-15-13-11-12-14-16-30-18-20-34-22-26(3,4)32(10)28(7,8)24(34)36/h29-30H,11-22H2,1-10H3.

What are the key properties of 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one?

3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one has a molecular weight of 508.80 g/mol, XLogP of 2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one is sourced from PubChem (CID 21136883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).