[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate

C40H38N2O6 — CID 163983560

IUPAC[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3cncc4ccccc34)C[C@H]2[C@H](OC(=O)/C=C/c2cncc3ccccc23)/C=C/C(=O)O1
InChIInChI=1S/C40H38N2O6/c1-27-9-3-2-4-10-28-21-33(47-39(44)18-15-31-25-41-23-29-11-5-7-13-34(29)31)22-36(28)37(17-20-38(43)46-27)48-40(45)19-16-32-26-42-24-30-12-6-8-14-35(30)32/h4-8,10-20,23-28,33,36-37H,2-3,9,21-22H2,1H3/b10-4+,18-15+,19-16+,20-17+/t27-,28+,33-,36+,37+/m0/s1
InChIKeyFENRDEIECUREPS-LUQNBYKLSA-N
MW642.75 g/mol
LogP7.59
Rot. Bonds6

About [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate

[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate (PubChem CID 163983560) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate
PubChem CID163983560
Molecular FormulaC40H38N2O6
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Name[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3cncc4ccccc34)C[C@H]2[C@H](OC(=O)/C=C/c2cncc3ccccc23)/C=C/C(=O)O1
InChIInChI=1S/C40H38N2O6/c1-27-9-3-2-4-10-28-21-33(47-39(44)18-15-31-25-41-23-29-11-5-7-13-34(29)31)22-36(28)37(17-20-38(43)46-27)48-40(45)19-16-32-26-42-24-30-12-6-8-14-35(30)32/h4-8,10-20,23-28,33,36-37H,2-3,9,21-22H2,1H3/b10-4+,18-15+,19-16+,20-17+/t27-,28+,33-,36+,37+/m0/s1
InChIKeyFENRDEIECUREPS-LUQNBYKLSA-N
XLogP7.59
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate?
The IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate (CID 163983560) is [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate is C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3cncc4ccccc34)C[C@H]2[C@H](OC(=O)/C=C/c2cncc3ccccc23)/C=C/C(=O)O1.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate?
The InChIKey is FENRDEIECUREPS-LUQNBYKLSA-N. The full InChI is InChI=1S/C40H38N2O6/c1-27-9-3-2-4-10-28-21-33(47-39(44)18-15-31-25-41-23-29-11-5-7-13-34(29)31)22-36(28)37(17-20-38(43)46-27)48-40(45)19-16-32-26-42-24-30-12-6-8-14-35(30)32/h4-8,10-20,23-28,33,36-37H,2-3,9,21-22H2,1H3/b10-4+,18-15+,19-16+,20-17+/t27-,28+,33-,36+,37+/m0/s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate?
[(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate has a molecular weight of 642.75 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S,15S)-2-[(E)-3-isoquinolin-4-ylprop-2-enoyl]oxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-isoquinolin-4-ylprop-2-enoate is sourced from PubChem (CID 163983560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).