[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate

C18H21N5O4 — CID 57320789

IUPAC[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCCNC(C)(O)c2ccc3nnnn3c2)cc1
InChIInChI=1S/C18H21N5O4/c1-3-17(24)27-15-7-5-14(6-8-15)26-11-10-19-18(2,25)13-4-9-16-20-21-22-23(16)12-13/h4-9,12,19,25H,3,10-11H2,1-2H3
InChIKeyFYSFIFXTRFJHFE-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.27
Rot. Bonds8

About [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate

[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate (PubChem CID 57320789) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate.

Molecular Properties

Compound Name[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate
PubChem CID57320789
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCCNC(C)(O)c2ccc3nnnn3c2)cc1
InChIInChI=1S/C18H21N5O4/c1-3-17(24)27-15-7-5-14(6-8-15)26-11-10-19-18(2,25)13-4-9-16-20-21-22-23(16)12-13/h4-9,12,19,25H,3,10-11H2,1-2H3
InChIKeyFYSFIFXTRFJHFE-UHFFFAOYSA-N
XLogP1.27
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate?
The IUPAC name of [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate (CID 57320789) is [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate.
What is the SMILES notation for [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate?
The canonical SMILES for [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate is CCC(=O)Oc1ccc(OCCNC(C)(O)c2ccc3nnnn3c2)cc1.
What is the InChIKey of [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate?
The InChIKey is FYSFIFXTRFJHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-17(24)27-15-7-5-14(6-8-15)26-11-10-19-18(2,25)13-4-9-16-20-21-22-23(16)12-13/h4-9,12,19,25H,3,10-11H2,1-2H3.
What are the key properties of [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate?
[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate has a molecular weight of 371.40 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate is sourced from PubChem (CID 57320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).