1-phenyl-4-[[4-[[(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 11813611

IUPAC1-phenyl-4-[[4-[[(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](OCc2ccc(CN3CCN(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/C33H44N2O5/c1-23-9-14-29-24(2)30(37-31-33(29)28(23)15-16-32(3,38-31)39-40-33)36-22-26-12-10-25(11-13-26)21-34-17-19-35(20-18-34)27-7-5-4-6-8-27/h4-8,10-13,23-24,28-31H,9,14-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyFCLZDGCTKJBDJE-CCIQQOPWSA-N
MW548.72 g/mol
LogP5.73
Rot. Bonds6

About 1-phenyl-4-[[4-[[(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-[[4-[[(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 11813611) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-phenyl-4-[[4-[[(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-[[4-[[(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 CID11813611
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name1-phenyl-4-[[4-[[(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](OCc2ccc(CN3CCN(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/C33H44N2O5/c1-23-9-14-29-24(2)30(37-31-33(29)28(23)15-16-32(3,38-31)39-40-33)36-22-26-12-10-25(11-13-26)21-34-17-19-35(20-18-34)27-7-5-4-6-8-27/h4-8,10-13,23-24,28-31H,9,14-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKeyFCLZDGCTKJBDJE-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-[[4-[[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[4-[[(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-[[4-[[(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 11813611) is 1-phenyl-4-[[4-[[(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-[[4-[[(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-[[4-[[(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](OCc2ccc(CN3CCN(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 1-phenyl-4-[[4-[[(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 FCLZDGCTKJBDJE-CCIQQOPWSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-23-9-14-29-24(2)30(37-31-33(29)28(23)15-16-32(3,38-31)39-40-33)36-22-26-12-10-25(11-13-26)21-34-17-19-35(20-18-34)27-7-5-4-6-8-27/h4-8,10-13,23-24,28-31H,9,14-22H2,1-3H3/t23-,24-,28+,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of 1-phenyl-4-[[4-[[(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-[[4-[[(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-[[4-[[(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 11813611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).