1-(4-nitrophenyl)-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

C27H39N3O6 — CID 11134898

IUPAC1-(4-nitrophenyl)-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(c3ccc([N+](=O)[O-])cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H39N3O6/c1-18-4-9-23-19(2)24(33-25-27(23)22(18)10-12-26(3,34-25)35-36-27)11-13-28-14-16-29(17-15-28)20-5-7-21(8-6-20)30(31)32/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyJMMOIIJAIJXWRS-OKGDRXONSA-N
MW501.62 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-nitrophenyl)-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-(4-nitrophenyl)-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 11134898) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-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-(4-nitrophenyl)-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 CID11134898
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name1-(4-nitrophenyl)-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(c3ccc([N+](=O)[O-])cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H39N3O6/c1-18-4-9-23-19(2)24(33-25-27(23)22(18)10-12-26(3,34-25)35-36-27)11-13-28-14-16-29(17-15-28)20-5-7-21(8-6-20)30(31)32/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyJMMOIIJAIJXWRS-OKGDRXONSA-N
XLogP4.36
TPSA86.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-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-(4-nitrophenyl)-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 11134898) is 1-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-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(c3ccc([N+](=O)[O-])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-(4-nitrophenyl)-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 JMMOIIJAIJXWRS-OKGDRXONSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-18-4-9-23-19(2)24(33-25-27(23)22(18)10-12-26(3,34-25)35-36-27)11-13-28-14-16-29(17-15-28)20-5-7-21(8-6-20)30(31)32/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1.
What are the key properties of 1-(4-nitrophenyl)-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-(4-nitrophenyl)-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 501.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-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 11134898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).