1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one

C117H194N30O6 — CID 18606549

About 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one

1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 18606549) has the molecular formula C117H194N30O6 and a molecular weight of 2117.04 g/mol. Its IUPAC name is 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one
• PubChem CID: 18606549
• Molecular Formula: C117H194N30O6
• Molecular Weight: 2117.04 g/mol
• Exact Mass: 2115.58
• IUPAC Name: 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one
• SMILES: CC1(C)CN(CCCN(c2nc(N(c3nc(/C(CCN4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)nc(/C(CC(N4CCC4)N4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)n3)c3nc(/C(CCN4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)nc(/C(CC(N4CCC4)N4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)n3)nc(N(CCCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)n2)C2CCCCC2)C(=O)C(C)(C)N1
• InChI: InChI=1S/C117H194N30O6/c1-106(2)73-139(95(148)112(13,14)131-106)65-45-67-143(83-55-39-29-40-56-83)101-128-102(144(84-57-41-30-42-58-84)68-46-66-140-74-107(3,4)132-113(15,16)96(140)149)130-105(129-101)147(103-124-91(85(118-79-47-31-25-32-48-79)59-69-141-75-108(5,6)133-114(17,18)97(141)150)122-93(126-103)87(120-81-51-35-27-36-52-81)71-89(137-61-43-62-137)145-77-110(9,10)135-116(21,22)99(145)152)104-125-92(86(119-80-49-33-26-34-50-80)60-70-142-76-109(7,8)134-115(19,20)98(142)151)123-94(127-104)88(121-82-53-37-28-38-54-82)72-90(138-63-44-64-138)146-78-111(11,12)136-117(23,24)100(146)153/h79-84,89-90,131-136H,25-78H2,1-24H3/b118-85+,119-86+,120-87+,121-88+
• InChIKey: QZBAKFCKLCISMT-IEXKRGPCSA-N
• XLogP: 14.81
• TPSA: 375.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2117.04
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one?

The IUPAC name of 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one (CID 18606549) is 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one.

What is the SMILES notation for 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one?

The canonical SMILES for 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one is CC1(C)CN(CCCN(c2nc(N(c3nc(/C(CCN4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)nc(/C(CC(N4CCC4)N4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)n3)c3nc(/C(CCN4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)nc(/C(CC(N4CCC4)N4CC(C)(C)NC(C)(C)C4=O)=N/C4CCCCC4)n3)nc(N(CCCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)n2)C2CCCCC2)C(=O)C(C)(C)N1.

What is the InChIKey of 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one?

The InChIKey is QZBAKFCKLCISMT-IEXKRGPCSA-N. The full InChI is InChI=1S/C117H194N30O6/c1-106(2)73-139(95(148)112(13,14)131-106)65-45-67-143(83-55-39-29-40-56-83)101-128-102(144(84-57-41-30-42-58-84)68-46-66-140-74-107(3,4)132-113(15,16)96(140)149)130-105(129-101)147(103-124-91(85(118-79-47-31-25-32-48-79)59-69-141-75-108(5,6)133-114(17,18)97(141)150)122-93(126-103)87(120-81-51-35-27-36-52-81)71-89(137-61-43-62-137)145-77-110(9,10)135-116(21,22)99(145)152)104-125-92(86(119-80-49-33-26-34-50-80)60-70-142-76-109(7,8)134-115(19,20)98(142)151)123-94(127-104)88(121-82-53-37-28-38-54-82)72-90(138-63-44-64-138)146-78-111(11,12)136-117(23,24)100(146)153/h79-84,89-90,131-136H,25-78H2,1-24H3/b118-85+,119-86+,120-87+,121-88+.

What are the key properties of 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one?

1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 2117.04 g/mol, XLogP of 14.81, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[bis[4-[C-[2-(azetidin-1-yl)-2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]-N-cyclohexylcarbonimidoyl]-6-[N-cyclohexyl-C-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]carbonimidoyl]-1,3,5-triazin-2-yl]amino]-6-[cyclohexyl-[3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 18606549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).