ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate

C21H23N3O4 — CID 102174405

IUPACethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCOCC2)ccc2c1C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C21H23N3O4/c1-2-28-21(26)19-17(23-9-11-27-12-10-23)7-6-15-13-24(20(25)18(15)19)14-16-5-3-4-8-22-16/h3-8H,2,9-14H2,1H3
InChIKeyFJIPZLJLZIQGJQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.25
Rot. Bonds5

About ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate

ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate (PubChem CID 102174405) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate
PubChem CID102174405
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCOCC2)ccc2c1C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C21H23N3O4/c1-2-28-21(26)19-17(23-9-11-27-12-10-23)7-6-15-13-24(20(25)18(15)19)14-16-5-3-4-8-22-16/h3-8H,2,9-14H2,1H3
InChIKeyFJIPZLJLZIQGJQ-UHFFFAOYSA-N
XLogP2.25
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate?
The IUPAC name of ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate (CID 102174405) is ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate.
What is the SMILES notation for ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate?
The canonical SMILES for ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate is CCOC(=O)c1c(N2CCOCC2)ccc2c1C(=O)N(Cc1ccccn1)C2.
What is the InChIKey of ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate?
The InChIKey is FJIPZLJLZIQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-28-21(26)19-17(23-9-11-27-12-10-23)7-6-15-13-24(20(25)18(15)19)14-16-5-3-4-8-22-16/h3-8H,2,9-14H2,1H3.
What are the key properties of ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate?
ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-morpholin-4-yl-3-oxo-2-(pyridin-2-ylmethyl)-1H-isoindole-4-carboxylate is sourced from PubChem (CID 102174405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).