6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate

C33H60N6O8 — CID 164829540

IUPAC6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate
SMILESCC(COC(=O)CCN1CCNCC1)OC(=O)CCN1CCN(CCC(=O)OCCCCCCOC(=O)CCN2CCNCC2)CC1
InChIInChI=1S/C33H60N6O8/c1-29(28-46-32(42)8-15-37-20-12-35-13-21-37)47-33(43)9-17-39-24-22-38(23-25-39)16-7-31(41)45-27-5-3-2-4-26-44-30(40)6-14-36-18-10-34-11-19-36/h29,34-35H,2-28H2,1H3
InChIKeyTZHRMOURZRRGIB-UHFFFAOYSA-N
MW668.88 g/mol
LogP0.10
Rot. Bonds22

About 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate

6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate (PubChem CID 164829540) has the molecular formula C33H60N6O8 and a molecular weight of 668.88 g/mol. Its IUPAC name is 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Name6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate
PubChem CID164829540
Molecular FormulaC33H60N6O8
Molecular Weight668.88 g/mol
Exact Mass668.45
IUPAC Name6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate
SMILESCC(COC(=O)CCN1CCNCC1)OC(=O)CCN1CCN(CCC(=O)OCCCCCCOC(=O)CCN2CCNCC2)CC1
InChIInChI=1S/C33H60N6O8/c1-29(28-46-32(42)8-15-37-20-12-35-13-21-37)47-33(43)9-17-39-24-22-38(23-25-39)16-7-31(41)45-27-5-3-2-4-26-44-30(40)6-14-36-18-10-34-11-19-36/h29,34-35H,2-28H2,1H3
InChIKeyTZHRMOURZRRGIB-UHFFFAOYSA-N
XLogP0.10
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 9-piperazin-1-ylnonanoate
CID 155795088
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium
CID 159925094
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
CID 171467661
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
propan-2-yl 3-piperazin-1-ylpropanoate;pyridine
CID 174899865
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate?
The IUPAC name of 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate (CID 164829540) is 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate.
What is the SMILES notation for 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate?
The canonical SMILES for 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate is CC(COC(=O)CCN1CCNCC1)OC(=O)CCN1CCN(CCC(=O)OCCCCCCOC(=O)CCN2CCNCC2)CC1.
What is the InChIKey of 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate?
The InChIKey is TZHRMOURZRRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N6O8/c1-29(28-46-32(42)8-15-37-20-12-35-13-21-37)47-33(43)9-17-39-24-22-38(23-25-39)16-7-31(41)45-27-5-3-2-4-26-44-30(40)6-14-36-18-10-34-11-19-36/h29,34-35H,2-28H2,1H3.
What are the key properties of 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate?
6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate has a molecular weight of 668.88 g/mol, XLogP of 0.10, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate is sourced from PubChem (CID 164829540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).