N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide

C25H24N2O5 — CID 11419062

IUPACN-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide
SMILESO=C(C#Cc1cccnc1)N/C=C/C[C@H]1CCOC/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H24N2O5/c28-22-10-3-8-20-7-1-2-16-31-17-13-21(32-25(30)24(20)22)9-5-15-27-23(29)12-11-19-6-4-14-26-18-19/h1-6,8,10,14-15,18,21,28H,7,9,13,16-17H2,(H,27,29)/b2-1+,15-5+/t21-/m0/s1
InChIKeyQSPPCBANUHOFQK-CGXYRVFTSA-N
MW432.48 g/mol
LogP2.90
Rot. Bonds3

About N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide

N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide (PubChem CID 11419062) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide.

Molecular Properties

Compound NameN-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide
PubChem CID11419062
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC NameN-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide
SMILESO=C(C#Cc1cccnc1)N/C=C/C[C@H]1CCOC/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H24N2O5/c28-22-10-3-8-20-7-1-2-16-31-17-13-21(32-25(30)24(20)22)9-5-15-27-23(29)12-11-19-6-4-14-26-18-19/h1-6,8,10,14-15,18,21,28H,7,9,13,16-17H2,(H,27,29)/b2-1+,15-5+/t21-/m0/s1
InChIKeyQSPPCBANUHOFQK-CGXYRVFTSA-N
XLogP2.90
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide?
The IUPAC name of N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide (CID 11419062) is N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide.
What is the SMILES notation for N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide?
The canonical SMILES for N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide is O=C(C#Cc1cccnc1)N/C=C/C[C@H]1CCOC/C=C/Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide?
The InChIKey is QSPPCBANUHOFQK-CGXYRVFTSA-N. The full InChI is InChI=1S/C25H24N2O5/c28-22-10-3-8-20-7-1-2-16-31-17-13-21(32-25(30)24(20)22)9-5-15-27-23(29)12-11-19-6-4-14-26-18-19/h1-6,8,10,14-15,18,21,28H,7,9,13,16-17H2,(H,27,29)/b2-1+,15-5+/t21-/m0/s1.
What are the key properties of N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide?
N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide has a molecular weight of 432.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(4S,9E)-16-hydroxy-2-oxo-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-pyridin-3-ylprop-2-ynamide is sourced from PubChem (CID 11419062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).