methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

C22H21N3O5 — CID 45166551

IUPACmethyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCCc1cc(C(=O)NCC2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)no1
InChIInChI=1S/C22H21N3O5/c1-3-15-10-19(25-30-15)21(26)24-12-16-9-13-5-4-6-17(20(13)29-16)18-8-7-14(11-23-18)22(27)28-2/h4-8,10-11,16H,3,9,12H2,1-2H3,(H,24,26)
InChIKeyOPGXCKRHNOOYNB-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.82
Rot. Bonds6

About methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (PubChem CID 45166551) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
PubChem CID45166551
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCCc1cc(C(=O)NCC2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)no1
InChIInChI=1S/C22H21N3O5/c1-3-15-10-19(25-30-15)21(26)24-12-16-9-13-5-4-6-17(20(13)29-16)18-8-7-14(11-23-18)22(27)28-2/h4-8,10-11,16H,3,9,12H2,1-2H3,(H,24,26)
InChIKeyOPGXCKRHNOOYNB-UHFFFAOYSA-N
XLogP2.82
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (CID 45166551) is methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is CCc1cc(C(=O)NCC2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)no1.
What is the InChIKey of methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The InChIKey is OPGXCKRHNOOYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-15-10-19(25-30-15)21(26)24-12-16-9-13-5-4-6-17(20(13)29-16)18-8-7-14(11-23-18)22(27)28-2/h4-8,10-11,16H,3,9,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45166551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).