ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate

C28H35N3O5 — CID 71236972

IUPACethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccn3c(N4CCC(OCCOC5CCOCC5)CC4)cnc3c2)cc1
InChIInChI=1S/C28H35N3O5/c1-2-34-28(32)22-5-3-21(4-6-22)23-7-14-31-26(19-23)29-20-27(31)30-12-8-24(9-13-30)35-17-18-36-25-10-15-33-16-11-25/h3-7,14,19-20,24-25H,2,8-13,15-18H2,1H3
InChIKeyPKBYWZLVBYHQTB-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.36
Rot. Bonds9

About ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate

ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate (PubChem CID 71236972) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate
PubChem CID71236972
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nameethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccn3c(N4CCC(OCCOC5CCOCC5)CC4)cnc3c2)cc1
InChIInChI=1S/C28H35N3O5/c1-2-34-28(32)22-5-3-21(4-6-22)23-7-14-31-26(19-23)29-20-27(31)30-12-8-24(9-13-30)35-17-18-36-25-10-15-33-16-11-25/h3-7,14,19-20,24-25H,2,8-13,15-18H2,1H3
InChIKeyPKBYWZLVBYHQTB-UHFFFAOYSA-N
XLogP4.36
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate (CID 71236972) is ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate is CCOC(=O)c1ccc(-c2ccn3c(N4CCC(OCCOC5CCOCC5)CC4)cnc3c2)cc1.
What is the InChIKey of ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate?
The InChIKey is PKBYWZLVBYHQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-2-34-28(32)22-5-3-21(4-6-22)23-7-14-31-26(19-23)29-20-27(31)30-12-8-24(9-13-30)35-17-18-36-25-10-15-33-16-11-25/h3-7,14,19-20,24-25H,2,8-13,15-18H2,1H3.
What are the key properties of ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate?
ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate has a molecular weight of 493.60 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[2-(oxan-4-yloxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-7-yl]benzoate is sourced from PubChem (CID 71236972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).