methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate

C18H19N3O4 — CID 3163529

IUPACmethyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1
InChIInChI=1S/C18H19N3O4/c1-24-18(23)15-11-14(20-17(22)13-3-2-6-19-12-13)4-5-16(15)21-7-9-25-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22)
InChIKeyABDMYRRFJWCLEL-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate

methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate (PubChem CID 3163529) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
PubChem CID3163529
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1
InChIInChI=1S/C18H19N3O4/c1-24-18(23)15-11-14(20-17(22)13-3-2-6-19-12-13)4-5-16(15)21-7-9-25-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22)
InChIKeyABDMYRRFJWCLEL-UHFFFAOYSA-N
XLogP1.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate (CID 3163529) is methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate?
The InChIKey is ABDMYRRFJWCLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-18(23)15-11-14(20-17(22)13-3-2-6-19-12-13)4-5-16(15)21-7-9-25-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22).
What are the key properties of methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate?
methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 3163529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).