3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine

C27H33N5O5 — CID 142348405

IUPAC3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine
SMILESCC.COc1ccccn1.O=C(O)CCn1ncc2cc(OCCc3ccc4c(n3)NCCO4)ccc21
InChIInChI=1S/C19H20N4O4.C6H7NO.C2H6/c24-18(25)5-8-23-16-3-2-15(11-13(16)12-21-23)26-9-6-14-1-4-17-19(22-14)20-7-10-27-17;1-8-6-4-2-3-5-7-6;1-2/h1-4,11-12H,5-10H2,(H,20,22)(H,24,25);2-5H,1H3;1-2H3
InChIKeyIEPHPORVGLBQNS-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.45
Rot. Bonds8

About 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine

3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine (PubChem CID 142348405) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine.

Molecular Properties

Compound Name3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine
PubChem CID142348405
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine
SMILESCC.COc1ccccn1.O=C(O)CCn1ncc2cc(OCCc3ccc4c(n3)NCCO4)ccc21
InChIInChI=1S/C19H20N4O4.C6H7NO.C2H6/c24-18(25)5-8-23-16-3-2-15(11-13(16)12-21-23)26-9-6-14-1-4-17-19(22-14)20-7-10-27-17;1-8-6-4-2-3-5-7-6;1-2/h1-4,11-12H,5-10H2,(H,20,22)(H,24,25);2-5H,1H3;1-2H3
InChIKeyIEPHPORVGLBQNS-UHFFFAOYSA-N
XLogP4.45
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine?
The IUPAC name of 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine (CID 142348405) is 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine.
What is the SMILES notation for 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine?
The canonical SMILES for 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine is CC.COc1ccccn1.O=C(O)CCn1ncc2cc(OCCc3ccc4c(n3)NCCO4)ccc21.
What is the InChIKey of 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine?
The InChIKey is IEPHPORVGLBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4.C6H7NO.C2H6/c24-18(25)5-8-23-16-3-2-15(11-13(16)12-21-23)26-9-6-14-1-4-17-19(22-14)20-7-10-27-17;1-8-6-4-2-3-5-7-6;1-2/h1-4,11-12H,5-10H2,(H,20,22)(H,24,25);2-5H,1H3;1-2H3.
What are the key properties of 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine?
3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine has a molecular weight of 507.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine is sourced from PubChem (CID 142348405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).