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

C23H34N6O4 — CID 168896589

IUPACmethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C23H34N6O4/c1-16(2)21(22(31)32-3)19-12-20(26-33-19)28-10-8-27(9-11-28)15-17-13-24-23(25-14-17)29-6-4-18(30)5-7-29/h12-14,16,18,21,30H,4-11,15H2,1-3H3
InChIKeyWMPAUBPRGYHNHY-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.66
Rot. Bonds7

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

methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168896589) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168896589
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C23H34N6O4/c1-16(2)21(22(31)32-3)19-12-20(26-33-19)28-10-8-27(9-11-28)15-17-13-24-23(25-14-17)29-6-4-18(30)5-7-29/h12-14,16,18,21,30H,4-11,15H2,1-3H3
InChIKeyWMPAUBPRGYHNHY-UHFFFAOYSA-N
XLogP1.66
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.66
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]methyl]piperazin-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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168896589) is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-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]methyl]piperazin-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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCN(Cc3cnc(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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is WMPAUBPRGYHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-16(2)21(22(31)32-3)19-12-20(26-33-19)28-10-8-27(9-11-28)15-17-13-24-23(25-14-17)29-6-4-18(30)5-7-29/h12-14,16,18,21,30H,4-11,15H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 458.56 g/mol, XLogP of 1.66, 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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).