1-phenyl-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

C27H40N2O4 — CID 10874155

IUPAC1-phenyl-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(c3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H40N2O4/c1-19-9-10-23-20(2)24(30-25-27(23)22(19)11-13-26(3,31-25)32-33-27)12-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-8,19-20,22-25H,9-18H2,1-3H3/t19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyYQVYYJGIUSAKEH-JUSXBFSKSA-N
MW456.63 g/mol
LogP4.45
Rot. Bonds4

About 1-phenyl-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-phenyl-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 10874155) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-phenyl-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-phenyl-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 CID10874155
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name1-phenyl-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(c3ccccc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H40N2O4/c1-19-9-10-23-20(2)24(30-25-27(23)22(19)11-13-26(3,31-25)32-33-27)12-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-8,19-20,22-25H,9-18H2,1-3H3/t19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyYQVYYJGIUSAKEH-JUSXBFSKSA-N
XLogP4.45
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-phenyl-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-phenyl-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-phenyl-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 10874155) is 1-phenyl-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-phenyl-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-phenyl-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(c3ccccc3)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-[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 YQVYYJGIUSAKEH-JUSXBFSKSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-19-9-10-23-20(2)24(30-25-27(23)22(19)11-13-26(3,31-25)32-33-27)12-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-8,19-20,22-25H,9-18H2,1-3H3/t19-,20-,22+,23+,24-,25-,26+,27-/m1/s1.
What are the key properties of 1-phenyl-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-phenyl-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 456.63 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-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 10874155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).