3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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

C37H72N12O2 — CID 21055538

IUPAC3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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(N(C)C(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/C37H72N12O2/c1-32(2)23-48(27(50)36(9,10)43-32)25-34(5,6)46(15)30-40-29(39-20-18-22-45(14)21-17-19-38-13)41-31(42-30)47(16)35(7,8)26-49-24-33(3,4)44-37(11,12)28(49)51/h38,43-44H,17-26H2,1-16H3,(H,39,40,41,42)
InChIKeyUVFDACHKORGKRI-UHFFFAOYSA-N
MW717.06 g/mol
LogP2.62
Rot. Bonds17

About 3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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-[methyl-[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 21055538) has the molecular formula C37H72N12O2 and a molecular weight of 717.06 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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-[methyl-[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 CID21055538
Molecular FormulaC37H72N12O2
Molecular Weight717.06 g/mol
Exact Mass716.59
IUPAC Name3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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(N(C)C(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/C37H72N12O2/c1-32(2)23-48(27(50)36(9,10)43-32)25-34(5,6)46(15)30-40-29(39-20-18-22-45(14)21-17-19-38-13)41-31(42-30)47(16)35(7,8)26-49-24-33(3,4)44-37(11,12)28(49)51/h38,43-44H,17-26H2,1-16H3,(H,39,40,41,42)
InChIKeyUVFDACHKORGKRI-UHFFFAOYSA-N
XLogP2.62
TPSA137.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.06
LogP ≤ 52.62
H-Bond Donors ≤ 54
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-[methyl-[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-[methyl-[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-[methyl-[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 21055538) is 3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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-[methyl-[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-[methyl-[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(N(C)C(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-[methyl-[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 UVFDACHKORGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N12O2/c1-32(2)23-48(27(50)36(9,10)43-32)25-34(5,6)46(15)30-40-29(39-20-18-22-45(14)21-17-19-38-13)41-31(42-30)47(16)35(7,8)26-49-24-33(3,4)44-37(11,12)28(49)51/h38,43-44H,17-26H2,1-16H3,(H,39,40,41,42).
What are the key properties of 3,3,5,5-tetramethyl-1-[2-methyl-2-[methyl-[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-[methyl-[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 717.06 g/mol, XLogP of 2.62, 17 rotatable bonds, 4 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-[methyl-[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 21055538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).