4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

C36H54N8O5 — CID 166998855

IUPAC4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
SMILESCCCCCCCC(=O)N/C(N)=C/C=C(\N)N1CCC(CN2CCN(c3ccc(C(=O)N(C)C4CCC(=O)NC4=O)c(C=O)c3)CC2)CC1
InChIInChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-33(46)39-31(37)12-13-32(38)44-17-15-26(16-18-44)24-42-19-21-43(22-20-42)28-9-10-29(27(23-28)25-45)36(49)41(2)30-11-14-34(47)40-35(30)48/h9-10,12-13,23,25-26,30H,3-8,11,14-22,24,37-38H2,1-2H3,(H,39,46)(H,40,47,48)/b31-12+,32-13+
InChIKeyOQOGGZVSPKPZEF-JRNVBMMXSA-N
MW678.88 g/mol
LogP2.29
Rot. Bonds15

About 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 166998855) has the molecular formula C36H54N8O5 and a molecular weight of 678.88 g/mol. Its IUPAC name is 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
PubChem CID166998855
Molecular FormulaC36H54N8O5
Molecular Weight678.88 g/mol
Exact Mass678.42
IUPAC Name4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
SMILESCCCCCCCC(=O)N/C(N)=C/C=C(\N)N1CCC(CN2CCN(c3ccc(C(=O)N(C)C4CCC(=O)NC4=O)c(C=O)c3)CC2)CC1
InChIInChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-33(46)39-31(37)12-13-32(38)44-17-15-26(16-18-44)24-42-19-21-43(22-20-42)28-9-10-29(27(23-28)25-45)36(49)41(2)30-11-14-34(47)40-35(30)48/h9-10,12-13,23,25-26,30H,3-8,11,14-22,24,37-38H2,1-2H3,(H,39,46)(H,40,47,48)/b31-12+,32-13+
InChIKeyOQOGGZVSPKPZEF-JRNVBMMXSA-N
XLogP2.29
TPSA174.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.88
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The IUPAC name of 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 166998855) is 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The canonical SMILES for 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is CCCCCCCC(=O)N/C(N)=C/C=C(\N)N1CCC(CN2CCN(c3ccc(C(=O)N(C)C4CCC(=O)NC4=O)c(C=O)c3)CC2)CC1.
What is the InChIKey of 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
The InChIKey is OQOGGZVSPKPZEF-JRNVBMMXSA-N. The full InChI is InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-33(46)39-31(37)12-13-32(38)44-17-15-26(16-18-44)24-42-19-21-43(22-20-42)28-9-10-29(27(23-28)25-45)36(49)41(2)30-11-14-34(47)40-35(30)48/h9-10,12-13,23,25-26,30H,3-8,11,14-22,24,37-38H2,1-2H3,(H,39,46)(H,40,47,48)/b31-12+,32-13+.
What are the key properties of 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?
4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 678.88 g/mol, XLogP of 2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 166998855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).