1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one

C56H88N16O2 — CID 54482442

About 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one

1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 54482442) has the molecular formula C56H88N16O2 and a molecular weight of 1017.43 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one
• PubChem CID: 54482442
• Molecular Formula: C56H88N16O2
• Molecular Weight: 1017.43 g/mol
• Exact Mass: 1016.73
• IUPAC Name: 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one
• SMILES: CC1(C)CN(C2(/C(CN3CCN(C/C(=N\C4CCCCC4)C4(N5CC(C)(C)NC(C)(C)C5=O)c5nc(NC6CCCCC6)nc4n5)CC3)=N/C3CCCCC3)c3nc(NC4CCCCC4)nc2n3)C(=O)C(C)(C)N1
• InChI: InChI=1S/C56H88N16O2/c1-51(2)35-71(47(73)53(5,6)67-51)55(43-61-44(55)64-49(63-43)59-39-25-17-11-18-26-39)41(57-37-21-13-9-14-22-37)33-69-29-31-70(32-30-69)34-42(58-38-23-15-10-16-24-38)56(72-36-52(3,4)68-54(7,8)48(72)74)45-62-46(56)66-50(65-45)60-40-27-19-12-20-28-40/h37-40,67-68H,9-36H2,1-8H3,(H,59,61,63,64)(H,60,62,65,66)/b57-41+,58-42+
• InChIKey: XPYPZCJINHRUAE-AKVRXCMJSA-N
• XLogP: 6.50
• TPSA: 197.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.43
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one?

The IUPAC name of 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one (CID 54482442) is 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one.

What is the SMILES notation for 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one?

The canonical SMILES for 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one is CC1(C)CN(C2(/C(CN3CCN(C/C(=N\C4CCCCC4)C4(N5CC(C)(C)NC(C)(C)C5=O)c5nc(NC6CCCCC6)nc4n5)CC3)=N/C3CCCCC3)c3nc(NC4CCCCC4)nc2n3)C(=O)C(C)(C)N1.

What is the InChIKey of 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one?

The InChIKey is XPYPZCJINHRUAE-AKVRXCMJSA-N. The full InChI is InChI=1S/C56H88N16O2/c1-51(2)35-71(47(73)53(5,6)67-51)55(43-61-44(55)64-49(63-43)59-39-25-17-11-18-26-39)41(57-37-21-13-9-14-22-37)33-69-29-31-70(32-30-69)34-42(58-38-23-15-10-16-24-38)56(72-36-52(3,4)68-54(7,8)48(72)74)45-62-46(56)66-50(65-45)60-40-27-19-12-20-28-40/h37-40,67-68H,9-36H2,1-8H3,(H,59,61,63,64)(H,60,62,65,66)/b57-41+,58-42+.

What are the key properties of 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one?

1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 1017.43 g/mol, XLogP of 6.50, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclohexylamino)-7-[N-cyclohexyl-C-[[4-[2-[3-(cyclohexylamino)-7-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-2-cyclohexyliminoethyl]piperazin-1-yl]methyl]carbonimidoyl]-2,4,6-triazabicyclo[3.1.1]hepta-1(6),2,4-trien-7-yl]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 54482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).