3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

C39H76N12O2 — CID 21055535

About 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (PubChem CID 21055535) has the molecular formula C39H76N12O2 and a molecular weight of 745.12 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
• PubChem CID: 21055535
• Molecular Formula: C39H76N12O2
• Molecular Weight: 745.12 g/mol
• Exact Mass: 744.62
• IUPAC Name: 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
• SMILES: CNCCCN(C)CCCNc1nc(N(C)C(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)nc(N(C)C(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1
• InChI: InChI=1S/C39H76N12O2/c1-34(2,25-50-27-36(5,6)48(17)38(9,10)29(50)52)46(15)32-42-31(41-22-20-24-45(14)23-19-21-40-13)43-33(44-32)47(16)35(3,4)26-51-28-37(7,8)49(18)39(11,12)30(51)53/h40H,19-28H2,1-18H3,(H,41,42,43,44)
• InChIKey: WIQGWRJENGTWDV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.12
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (CID 21055535) is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

What is the SMILES notation for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The canonical SMILES for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is CNCCCN(C)CCCNc1nc(N(C)C(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)nc(N(C)C(C)(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1.

What is the InChIKey of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

The InChIKey is WIQGWRJENGTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N12O2/c1-34(2,25-50-27-36(5,6)48(17)38(9,10)29(50)52)46(15)32-42-31(41-22-20-24-45(14)23-19-21-40-13)43-33(44-32)47(16)35(3,4)26-51-28-37(7,8)49(18)39(11,12)30(51)53/h40H,19-28H2,1-18H3,(H,41,42,43,44).

What are the key properties of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?

3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one has a molecular weight of 745.12 g/mol, XLogP of 3.31, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is sourced from PubChem (CID 21055535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).