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'}

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

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Related Compounds

CID 5524230
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CID 2999528
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CID 51359034
CID 51359034
CID 118723476
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CID 155559723
CID 155559723
CID 156016147
CID 156016147
CID 123133234
CID 123133234
CID 71451212
CID 71451212
CID 13688213
CID 13688213
CID 14988704
CID 14988704
CID 137351172
CID 137351172
CID 71454775
CID 71454775

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).