5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide

C21H24N4O4 — CID 28731346

IUPAC5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C21H24N4O4/c26-21(23-6-2-8-25-9-11-27-12-10-25)19-13-17(29-24-19)15-28-20-4-1-3-16-14-22-7-5-18(16)20/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,23,26)
InChIKeyJTBMOJQHDPESIZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.25
Rot. Bonds8

About 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide

5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 28731346) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID28731346
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C21H24N4O4/c26-21(23-6-2-8-25-9-11-27-12-10-25)19-13-17(29-24-19)15-28-20-4-1-3-16-14-22-7-5-18(16)20/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,23,26)
InChIKeyJTBMOJQHDPESIZ-UHFFFAOYSA-N
XLogP2.25
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide (CID 28731346) is 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide is O=C(NCCCN1CCOCC1)c1cc(COc2cccc3cnccc23)on1.
What is the InChIKey of 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is JTBMOJQHDPESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-21(23-6-2-8-25-9-11-27-12-10-25)19-13-17(29-24-19)15-28-20-4-1-3-16-14-22-7-5-18(16)20/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,23,26).
What are the key properties of 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide?
5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 28731346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).