methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate

C22H27N3O5 — CID 36624558

IUPACmethyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12
InChIInChI=1S/C22H27N3O5/c1-13-11-16(15(3)29-13)18-12-17(20-14(2)25-30-22(20)24-18)21(27)23-10-8-6-5-7-9-19(26)28-4/h11-12H,5-10H2,1-4H3,(H,23,27)
InChIKeyFHRRKFFVBVTDGE-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.26
Rot. Bonds9

About methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate

methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate (PubChem CID 36624558) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate
PubChem CID36624558
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12
InChIInChI=1S/C22H27N3O5/c1-13-11-16(15(3)29-13)18-12-17(20-14(2)25-30-22(20)24-18)21(27)23-10-8-6-5-7-9-19(26)28-4/h11-12H,5-10H2,1-4H3,(H,23,27)
InChIKeyFHRRKFFVBVTDGE-UHFFFAOYSA-N
XLogP4.26
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate with MolForge

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Related Compounds

3-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]propanoic acid
CID 119351483
N-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119383829
6-(2,5-dimethylfuran-3-yl)-N-[(4S)-4-hydroxyhexyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95784639
6-(2,5-dimethylfuran-3-yl)-N-methoxy-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 33103458
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-(2-phenoxyethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 32934602
6-(2,5-dimethylfuran-3-yl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55869238
2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 120526470
[2-oxo-2-(pentylamino)ethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733201
N-(3,5-dimethoxyphenyl)-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42089730
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[2-(propylcarbamoyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24617816
(4-methoxyphenyl) 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18145006
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86836173

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate?
The IUPAC name of methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate (CID 36624558) is methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12.
What is the InChIKey of methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate?
The InChIKey is FHRRKFFVBVTDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-13-11-16(15(3)29-13)18-12-17(20-14(2)25-30-22(20)24-18)21(27)23-10-8-6-5-7-9-19(26)28-4/h11-12H,5-10H2,1-4H3,(H,23,27).
What are the key properties of methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate?
methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate has a molecular weight of 413.47 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate is sourced from PubChem (CID 36624558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).