1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

C28H42N2O4 — CID 11730387

IUPAC1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@H]1[C@@H](CCN2CCN(Cc3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H42N2O4/c1-20-9-10-24-21(2)25(31-26-28(24)23(20)11-13-27(3,32-26)33-34-28)12-14-29-15-17-30(18-16-29)19-22-7-5-4-6-8-22/h4-8,20-21,23-26H,9-19H2,1-3H3/t20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyQTOQSQWTQRYWPQ-YFMOHQJJSA-N
MW470.65 g/mol
LogP4.44
Rot. Bonds5

About 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (PubChem CID 11730387) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
PubChem CID11730387
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@H]1[C@@H](CCN2CCN(Cc3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H42N2O4/c1-20-9-10-24-21(2)25(31-26-28(24)23(20)11-13-27(3,32-26)33-34-28)12-14-29-15-17-30(18-16-29)19-22-7-5-4-6-8-22/h4-8,20-21,23-26H,9-19H2,1-3H3/t20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyQTOQSQWTQRYWPQ-YFMOHQJJSA-N
XLogP4.44
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The IUPAC name of 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (CID 11730387) is 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The canonical SMILES for 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is C[C@H]1[C@@H](CCN2CCN(Cc3ccccc3)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 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The InChIKey is QTOQSQWTQRYWPQ-YFMOHQJJSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-20-9-10-24-21(2)25(31-26-28(24)23(20)11-13-27(3,32-26)33-34-28)12-14-29-15-17-30(18-16-29)19-22-7-5-4-6-8-22/h4-8,20-21,23-26H,9-19H2,1-3H3/t20-,21-,23+,24+,25-,26-,27+,28-/m1/s1.
What are the key properties of 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine has a molecular weight of 470.65 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is sourced from PubChem (CID 11730387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).