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

C36H71N13O2 — CID 21055555

IUPAC3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one
SMILESCNCCCN(C)CCN(C)CCCNc1nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C36H71N13O2/c1-33(2)26-48(28(50)35(5,6)42-33)24-22-46(12)31-39-30(38-17-15-19-45(11)21-20-44(10)18-14-16-37-9)40-32(41-31)47(13)23-25-49-27-34(3,4)43-36(7,8)29(49)51/h37,42-43H,14-27H2,1-13H3,(H,38,39,40,41)
InChIKeyAUDZAVYXZADVPO-UHFFFAOYSA-N
MW718.05 g/mol
LogP1.00
Rot. Bonds20

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

3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one (PubChem CID 21055555) has the molecular formula C36H71N13O2 and a molecular weight of 718.05 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one
PubChem CID21055555
Molecular FormulaC36H71N13O2
Molecular Weight718.05 g/mol
Exact Mass717.59
IUPAC Name3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one
SMILESCNCCCN(C)CCN(C)CCCNc1nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C36H71N13O2/c1-33(2)26-48(28(50)35(5,6)42-33)24-22-46(12)31-39-30(38-17-15-19-45(11)21-20-44(10)18-14-16-37-9)40-32(41-31)47(13)23-25-49-27-34(3,4)43-36(7,8)29(49)51/h37,42-43H,14-27H2,1-13H3,(H,38,39,40,41)
InChIKeyAUDZAVYXZADVPO-UHFFFAOYSA-N
XLogP1.00
TPSA140.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.05
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one?
The IUPAC name of 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one (CID 21055555) is 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one.
What is the SMILES notation for 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one?
The canonical SMILES for 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one is CNCCCN(C)CCN(C)CCCNc1nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)nc(N(C)CCN2CC(C)(C)NC(C)(C)C2=O)n1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one?
The InChIKey is AUDZAVYXZADVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N13O2/c1-33(2)26-48(28(50)35(5,6)42-33)24-22-46(12)31-39-30(38-17-15-19-45(11)21-20-44(10)18-14-16-37-9)40-32(41-31)47(13)23-25-49-27-34(3,4)43-36(7,8)29(49)51/h37,42-43H,14-27H2,1-13H3,(H,38,39,40,41).
What are the key properties of 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one?
3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one has a molecular weight of 718.05 g/mol, XLogP of 1.00, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one is sourced from PubChem (CID 21055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).