methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate

C26H26N2O3 — CID 66993025

IUPACmethyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C(=O)OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C26H26N2O3/c1-4-21-19-14-17(2)16-26(21,22-11-12-24(29)28-23(22)15-19)27-13-7-9-18-8-5-6-10-20(18)25(30)31-3/h4-14,19H,15-16H2,1-3H3,(H,28,29)/b9-7+,21-4+,27-13+/t19-,26+/m0/s1
InChIKeyJLKUYDZHQKMDMI-SQLQLFBHSA-N
MW414.51 g/mol
LogP4.61
Rot. Bonds4

About methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate

methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate (PubChem CID 66993025) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate
PubChem CID66993025
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namemethyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C(=O)OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C26H26N2O3/c1-4-21-19-14-17(2)16-26(21,22-11-12-24(29)28-23(22)15-19)27-13-7-9-18-8-5-6-10-20(18)25(30)31-3/h4-14,19H,15-16H2,1-3H3,(H,28,29)/b9-7+,21-4+,27-13+/t19-,26+/m0/s1
InChIKeyJLKUYDZHQKMDMI-SQLQLFBHSA-N
XLogP4.61
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate (CID 66993025) is methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate is C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C(=O)OC)c1ccc(=O)[nH]c1C2.
What is the InChIKey of methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate?
The InChIKey is JLKUYDZHQKMDMI-SQLQLFBHSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-21-19-14-17(2)16-26(21,22-11-12-24(29)28-23(22)15-19)27-13-7-9-18-8-5-6-10-20(18)25(30)31-3/h4-14,19H,15-16H2,1-3H3,(H,28,29)/b9-7+,21-4+,27-13+/t19-,26+/m0/s1.
What are the key properties of methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate?
methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate has a molecular weight of 414.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[[(1R,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]imino]prop-1-enyl]benzoate is sourced from PubChem (CID 66993025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).