3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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

C38H74N12O2 — CID 21055534

IUPAC3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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
SMILESCNCCCN(C)CCCNc1nc(NC(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
InChIInChI=1S/C38H74N12O2/c1-33(2,24-49-26-35(5,6)47(16)37(9,10)28(49)51)44-31-41-30(40-21-19-23-45(14)22-18-20-39-13)42-32(43-31)46(15)34(3,4)25-50-27-36(7,8)48(17)38(11,12)29(50)52/h39H,18-27H2,1-17H3,(H2,40,41,42,43,44)
InChIKeyQQACDMZIGRTLGH-UHFFFAOYSA-N
MW731.09 g/mol
LogP3.28
Rot. Bonds17

About 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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-[[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 21055534) has the molecular formula C38H74N12O2 and a molecular weight of 731.09 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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 Name3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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 CID21055534
Molecular FormulaC38H74N12O2
Molecular Weight731.09 g/mol
Exact Mass730.61
IUPAC Name3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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
SMILESCNCCCN(C)CCCNc1nc(NC(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
InChIInChI=1S/C38H74N12O2/c1-33(2,24-49-26-35(5,6)47(16)37(9,10)28(49)51)44-31-41-30(40-21-19-23-45(14)22-18-20-39-13)42-32(43-31)46(15)34(3,4)25-50-27-36(7,8)48(17)38(11,12)29(50)52/h39H,18-27H2,1-17H3,(H2,40,41,42,43,44)
InChIKeyQQACDMZIGRTLGH-UHFFFAOYSA-N
XLogP3.28
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.09
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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-[[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 21055534) is 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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-[[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-[[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(NC(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-[[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 QQACDMZIGRTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N12O2/c1-33(2,24-49-26-35(5,6)47(16)37(9,10)28(49)51)44-31-41-30(40-21-19-23-45(14)22-18-20-39-13)42-32(43-31)46(15)34(3,4)25-50-27-36(7,8)48(17)38(11,12)29(50)52/h39H,18-27H2,1-17H3,(H2,40,41,42,43,44).
What are the key properties of 3,3,4,5,5-pentamethyl-1-[2-methyl-2-[[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-[[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 731.09 g/mol, XLogP of 3.28, 17 rotatable bonds, 3 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-[[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 21055534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).