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

C36H70N12O2 — CID 21055537

IUPAC3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-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)NC(C)(C)C2=O)nc(N(C)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C36H70N12O2/c1-31(2,22-47-23-32(3,4)43-35(9,10)26(47)49)42-29-39-28(38-19-17-21-45(14)20-16-18-37-13)40-30(41-29)46(15)34(7,8)25-48-24-33(5,6)44-36(11,12)27(48)50/h37,43-44H,16-25H2,1-15H3,(H2,38,39,40,41,42)
InChIKeyWHNHNEFQIKAMRG-UHFFFAOYSA-N
MW703.04 g/mol
LogP2.60
Rot. Bonds17

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

3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (PubChem CID 21055537) has the molecular formula C36H70N12O2 and a molecular weight of 703.04 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
PubChem CID21055537
Molecular FormulaC36H70N12O2
Molecular Weight703.04 g/mol
Exact Mass702.57
IUPAC Name3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-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)NC(C)(C)C2=O)nc(N(C)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C36H70N12O2/c1-31(2,22-47-23-32(3,4)43-35(9,10)26(47)49)42-29-39-28(38-19-17-21-45(14)20-16-18-37-13)40-30(41-29)46(15)34(7,8)25-48-24-33(5,6)44-36(11,12)27(48)50/h37,43-44H,16-25H2,1-15H3,(H2,38,39,40,41,42)
InChIKeyWHNHNEFQIKAMRG-UHFFFAOYSA-N
XLogP2.60
TPSA145.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]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-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The IUPAC name of 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (CID 21055537) is 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-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 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The canonical SMILES for 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-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)NC(C)(C)C2=O)nc(N(C)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The InChIKey is WHNHNEFQIKAMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N12O2/c1-31(2,22-47-23-32(3,4)43-35(9,10)26(47)49)42-29-39-28(38-19-17-21-45(14)20-16-18-37-13)40-30(41-29)46(15)34(7,8)25-48-24-33(5,6)44-36(11,12)27(48)50/h37,43-44H,16-25H2,1-15H3,(H2,38,39,40,41,42).
What are the key properties of 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one has a molecular weight of 703.04 g/mol, XLogP of 2.60, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is sourced from PubChem (CID 21055537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).