ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C33H43N3O3 — CID 155564213

IUPACethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2nccnc2c1
InChIInChI=1S/C33H43N3O3/c1-5-38-29(37)32(4)14-7-13-31(3)26(32)12-16-33-21-28(30(2,22-33)15-11-27(31)33)36-39-19-6-8-23-9-10-24-25(20-23)35-18-17-34-24/h6,8-10,17-18,20,26-27H,5,7,11-16,19,21-22H2,1-4H3/b8-6+,36-28+/t26-,27-,30-,31+,32+,33-/m0/s1
InChIKeyPHRRRRFWKDCSPE-YEKGKCOQSA-N
MW529.73 g/mol
LogP7.38
Rot. Bonds6

About ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 155564213) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID155564213
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2nccnc2c1
InChIInChI=1S/C33H43N3O3/c1-5-38-29(37)32(4)14-7-13-31(3)26(32)12-16-33-21-28(30(2,22-33)15-11-27(31)33)36-39-19-6-8-23-9-10-24-25(20-23)35-18-17-34-24/h6,8-10,17-18,20,26-27H,5,7,11-16,19,21-22H2,1-4H3/b8-6+,36-28+/t26-,27-,30-,31+,32+,33-/m0/s1
InChIKeyPHRRRRFWKDCSPE-YEKGKCOQSA-N
XLogP7.38
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 155564213) is ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2nccnc2c1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is PHRRRRFWKDCSPE-YEKGKCOQSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-5-38-29(37)32(4)14-7-13-31(3)26(32)12-16-33-21-28(30(2,22-33)15-11-27(31)33)36-39-19-6-8-23-9-10-24-25(20-23)35-18-17-34-24/h6,8-10,17-18,20,26-27H,5,7,11-16,19,21-22H2,1-4H3/b8-6+,36-28+/t26-,27-,30-,31+,32+,33-/m0/s1.
What are the key properties of ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 529.73 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 155564213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).