methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C23H33N5O5 — CID 168896290

IUPACmethyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(Oc3cnc(N4CCC(O)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C23H33N5O5/c1-15(2)21(22(30)31-3)19-12-20(26-33-19)27-10-6-17(7-11-27)32-18-13-24-23(25-14-18)28-8-4-16(29)5-9-28/h12-17,21,29H,4-11H2,1-3H3
InChIKeyONYDTQOFLLKGJT-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168896290) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168896290
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Namemethyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(Oc3cnc(N4CCC(O)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C23H33N5O5/c1-15(2)21(22(30)31-3)19-12-20(26-33-19)27-10-6-17(7-11-27)32-18-13-24-23(25-14-18)28-8-4-16(29)5-9-28/h12-17,21,29H,4-11H2,1-3H3
InChIKeyONYDTQOFLLKGJT-UHFFFAOYSA-N
XLogP2.39
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168896290) is methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCC(Oc3cnc(N4CCC(O)CC4)nc3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is ONYDTQOFLLKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-15(2)21(22(30)31-3)19-12-20(26-33-19)27-10-6-17(7-11-27)32-18-13-24-23(25-14-18)28-8-4-16(29)5-9-28/h12-17,21,29H,4-11H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 459.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168896290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).