1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one

C51H84N12O3 — CID 20673357

IUPAC1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCC1(C)CN(C/C(=N/C2CCCCC2)c2nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N\C3CCCCC3)nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N/C3CCCCC3)n2)C(=O)C(C)(C)N1
InChIInChI=1S/C51H84N12O3/c1-46(2)31-61(43(64)49(7,8)58-46)28-37(52-34-22-16-13-17-23-34)40-55-41(38(53-35-24-18-14-19-25-35)29-62-32-47(3,4)59-50(9,10)44(62)65)57-42(56-40)39(54-36-26-20-15-21-27-36)30-63-33-48(5,6)60-51(11,12)45(63)66/h34-36,58-60H,13-33H2,1-12H3/b52-37-,53-38-,54-39+
InChIKeyYAURUTJBKCXUAB-QFZHCCJSSA-N
MW913.31 g/mol
LogP6.20
Rot. Bonds12

About 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one

1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 20673357) has the molecular formula C51H84N12O3 and a molecular weight of 913.31 g/mol. Its IUPAC name is 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one
PubChem CID20673357
Molecular FormulaC51H84N12O3
Molecular Weight913.31 g/mol
Exact Mass912.68
IUPAC Name1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCC1(C)CN(C/C(=N/C2CCCCC2)c2nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N\C3CCCCC3)nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N/C3CCCCC3)n2)C(=O)C(C)(C)N1
InChIInChI=1S/C51H84N12O3/c1-46(2)31-61(43(64)49(7,8)58-46)28-37(52-34-22-16-13-17-23-34)40-55-41(38(53-35-24-18-14-19-25-35)29-62-32-47(3,4)59-50(9,10)44(62)65)57-42(56-40)39(54-36-26-20-15-21-27-36)30-63-33-48(5,6)60-51(11,12)45(63)66/h34-36,58-60H,13-33H2,1-12H3/b52-37-,53-38-,54-39+
InChIKeyYAURUTJBKCXUAB-QFZHCCJSSA-N
XLogP6.20
TPSA172.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.31
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one with MolForge

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Related Compounds

1-[2-[[4,6-Bis[cyclohexyl-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21958140
2,4,6-Tris[cyclohexyl[2-(3,3,5,5-tetramethyl-2-oxo-1-piperazinyl)ethyl]amino]-1,3,5-triazine
CID 22622815
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
1-[3-[4,6-Bis[1-(cyclohexylamino)-3-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propyl]-1,3,5-triazin-2-yl]-3-(cyclohexylamino)propyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20153003
1-[2-[[4-[2-[4-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20153012
1-[2-[Cyclohexyl-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20153016
1-[2-[[4-Chloro-6-[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20153018
1-[2-[Cyclohexyl-(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20768144
1-[2-[[4,6-Bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21039817
1-[2-[6-[[4-(Tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21136884
1-[2-[6-[[4-(Tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]hexyl-methylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21136885
1-[2-[6-[[4-(Tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 21136887

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one?
The IUPAC name of 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one (CID 20673357) is 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one.
What is the SMILES notation for 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one?
The canonical SMILES for 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one is CC1(C)CN(C/C(=N/C2CCCCC2)c2nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N\C3CCCCC3)nc(/C(CN3CC(C)(C)NC(C)(C)C3=O)=N/C3CCCCC3)n2)C(=O)C(C)(C)N1.
What is the InChIKey of 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one?
The InChIKey is YAURUTJBKCXUAB-QFZHCCJSSA-N. The full InChI is InChI=1S/C51H84N12O3/c1-46(2)31-61(43(64)49(7,8)58-46)28-37(52-34-22-16-13-17-23-34)40-55-41(38(53-35-24-18-14-19-25-35)29-62-32-47(3,4)59-50(9,10)44(62)65)57-42(56-40)39(54-36-26-20-15-21-27-36)30-63-33-48(5,6)60-51(11,12)45(63)66/h34-36,58-60H,13-33H2,1-12H3/b52-37-,53-38-,54-39+.
What are the key properties of 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one?
1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 913.31 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,6-bis[N-cyclohexyl-C-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl]carbonimidoyl]-1,3,5-triazin-2-yl]-2-cyclohexyliminoethyl]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 20673357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).