5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine

C24H21N5O3 — CID 130472794

IUPAC5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCC(N=[N+]=[N-])c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2n1
InChIInChI=1S/C24H21N5O3/c1-15(28-29-25)21-11-12-22-24(26-21)32-23(27-22)17-7-9-18(10-8-17)31-20-4-2-3-19(13-20)30-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3
InChIKeyDCRHZCZYBWEXCA-UHFFFAOYSA-N
MW427.46 g/mol
LogP6.84
Rot. Bonds8

About 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine

5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 130472794) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID130472794
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCC(N=[N+]=[N-])c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2n1
InChIInChI=1S/C24H21N5O3/c1-15(28-29-25)21-11-12-22-24(26-21)32-23(27-22)17-7-9-18(10-8-17)31-20-4-2-3-19(13-20)30-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3
InChIKeyDCRHZCZYBWEXCA-UHFFFAOYSA-N
XLogP6.84
TPSA106.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 130472794) is 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine is CC(N=[N+]=[N-])c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2n1.
What is the InChIKey of 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is DCRHZCZYBWEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-15(28-29-25)21-11-12-22-24(26-21)32-23(27-22)17-7-9-18(10-8-17)31-20-4-2-3-19(13-20)30-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3.
What are the key properties of 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine?
5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 427.46 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azidoethyl)-2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 130472794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).