1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine

C33H44N2O5 — CID 10864556

IUPAC1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine
SMILESC[C@H]1[C@@H](OCc2cccc(CN3CCN(c4ccccc4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H44N2O5/c1-23-12-13-29-24(2)30(37-31-33(29)28(23)14-15-32(3,38-31)39-40-33)36-22-26-9-7-8-25(20-26)21-34-16-18-35(19-17-34)27-10-5-4-6-11-27/h4-11,20,23-24,28-31H,12-19,21-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyUONQFQWHDZWHMA-CCIQQOPWSA-N
MW548.72 g/mol
LogP5.73
Rot. Bonds6

About 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine

1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine (PubChem CID 10864556) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine
PubChem CID10864556
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine
SMILESC[C@H]1[C@@H](OCc2cccc(CN3CCN(c4ccccc4)CC3)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H44N2O5/c1-23-12-13-29-24(2)30(37-31-33(29)28(23)14-15-32(3,38-31)39-40-33)36-22-26-9-7-8-25(20-26)21-34-16-18-35(19-17-34)27-10-5-4-6-11-27/h4-11,20,23-24,28-31H,12-19,21-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyUONQFQWHDZWHMA-CCIQQOPWSA-N
XLogP5.73
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine?
The IUPAC name of 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine (CID 10864556) is 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine is C[C@H]1[C@@H](OCc2cccc(CN3CCN(c4ccccc4)CC3)c2)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-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine?
The InChIKey is UONQFQWHDZWHMA-CCIQQOPWSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-23-12-13-29-24(2)30(37-31-33(29)28(23)14-15-32(3,38-31)39-40-33)36-22-26-9-7-8-25(20-26)21-34-16-18-35(19-17-34)27-10-5-4-6-11-27/h4-11,20,23-24,28-31H,12-19,21-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine?
1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine has a molecular weight of 548.72 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[3-[[(1S,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]oxymethyl]phenyl]methyl]piperazine is sourced from PubChem (CID 10864556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).