ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate

C23H25N3O5 — CID 24792017

IUPACethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C23H25N3O5/c1-2-29-22(27)12-17-7-3-4-11-26(17)23(28)20-13-18(31-25-20)15-30-21-8-5-6-16-14-24-10-9-19(16)21/h5-6,8-10,13-14,17H,2-4,7,11-12,15H2,1H3
InChIKeyRSRQXZAPJUVSAR-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate

ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate (PubChem CID 24792017) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
PubChem CID24792017
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C23H25N3O5/c1-2-29-22(27)12-17-7-3-4-11-26(17)23(28)20-13-18(31-25-20)15-30-21-8-5-6-16-14-24-10-9-19(16)21/h5-6,8-10,13-14,17H,2-4,7,11-12,15H2,1H3
InChIKeyRSRQXZAPJUVSAR-UHFFFAOYSA-N
XLogP3.75
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate (CID 24792017) is ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1.
What is the InChIKey of ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate?
The InChIKey is RSRQXZAPJUVSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-2-29-22(27)12-17-7-3-4-11-26(17)23(28)20-13-18(31-25-20)15-30-21-8-5-6-16-14-24-10-9-19(16)21/h5-6,8-10,13-14,17H,2-4,7,11-12,15H2,1H3.
What are the key properties of ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate?
ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 24792017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).