[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone

C35H44N2O6 — CID 171345124

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
SMILESC[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C35H44N2O6/c1-24-11-16-30-25(2)32(40-33-35(30)29(24)17-18-34(3,41-33)42-43-35)39-28-14-12-27(13-15-28)31(38)37-22-20-36(21-23-37)19-7-10-26-8-5-4-6-9-26/h4-10,12-15,24-25,29-30,32-33H,11,16-23H2,1-3H3/b10-7+/t24-,25-,29+,30+,32+,33-,34-,35-/m1/s1
InChIKeyOSOTXKOQZXABPZ-YZUJECTESA-N
MW588.75 g/mol
LogP5.74
Rot. Bonds6

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone (PubChem CID 171345124) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
PubChem CID171345124
Molecular FormulaC35H44N2O6
Molecular Weight588.75 g/mol
Exact Mass588.32
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
SMILESC[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C35H44N2O6/c1-24-11-16-30-25(2)32(40-33-35(30)29(24)17-18-34(3,41-33)42-43-35)39-28-14-12-27(13-15-28)31(38)37-22-20-36(21-23-37)19-7-10-26-8-5-4-6-9-26/h4-10,12-15,24-25,29-30,32-33H,11,16-23H2,1-3H3/b10-7+/t24-,25-,29+,30+,32+,33-,34-,35-/m1/s1
InChIKeyOSOTXKOQZXABPZ-YZUJECTESA-N
XLogP5.74
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone (CID 171345124) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone is C[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The InChIKey is OSOTXKOQZXABPZ-YZUJECTESA-N. The full InChI is InChI=1S/C35H44N2O6/c1-24-11-16-30-25(2)32(40-33-35(30)29(24)17-18-34(3,41-33)42-43-35)39-28-14-12-27(13-15-28)31(38)37-22-20-36(21-23-37)19-7-10-26-8-5-4-6-9-26/h4-10,12-15,24-25,29-30,32-33H,11,16-23H2,1-3H3/b10-7+/t24-,25-,29+,30+,32+,33-,34-,35-/m1/s1.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone has a molecular weight of 588.75 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone is sourced from PubChem (CID 171345124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).