undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate

C55H99N5O6 — CID 166565555

IUPACundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C55H99N5O6/c1-6-10-13-16-21-28-36-49(9-4)65-53(61)39-31-24-19-26-33-44-59(46-35-43-56-55-51-47-48(60(63)64)41-42-52(51)58(5)57-55)45-34-27-20-25-32-40-54(62)66-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h41-42,47,49-50H,6-40,43-46H2,1-5H3,(H,56,57)
InChIKeyQNGALZKJNYXIKZ-UHFFFAOYSA-N
MW926.43 g/mol
LogP15.75
Rot. Bonds46

About undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate (PubChem CID 166565555) has the molecular formula C55H99N5O6 and a molecular weight of 926.43 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate
PubChem CID166565555
Molecular FormulaC55H99N5O6
Molecular Weight926.43 g/mol
Exact Mass925.76
IUPAC Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C55H99N5O6/c1-6-10-13-16-21-28-36-49(9-4)65-53(61)39-31-24-19-26-33-44-59(46-35-43-56-55-51-47-48(60(63)64)41-42-52(51)58(5)57-55)45-34-27-20-25-32-40-54(62)66-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h41-42,47,49-50H,6-40,43-46H2,1-5H3,(H,56,57)
InChIKeyQNGALZKJNYXIKZ-UHFFFAOYSA-N
XLogP15.75
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.43
LogP ≤ 515.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

undecan-3-yl 8-[3-[(2-fluoro-7H-purin-6-yl)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166565585
3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate
CID 170694681
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
CID 149325376
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
CID 167180902
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate (CID 166565555) is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nn(C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate?
The InChIKey is QNGALZKJNYXIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99N5O6/c1-6-10-13-16-21-28-36-49(9-4)65-53(61)39-31-24-19-26-33-44-59(46-35-43-56-55-51-47-48(60(63)64)41-42-52(51)58(5)57-55)45-34-27-20-25-32-40-54(62)66-50(37-29-22-17-14-11-7-2)38-30-23-18-15-12-8-3/h41-42,47,49-50H,6-40,43-46H2,1-5H3,(H,56,57).
What are the key properties of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate?
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate has a molecular weight of 926.43 g/mol, XLogP of 15.75, 46 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(1-methyl-5-nitroindazol-3-yl)amino]propyl]amino]octanoate is sourced from PubChem (CID 166565555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).