ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C25H36N6O3 — CID 163401428

IUPACethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CNC5)nc3)CC2)no1)C(C)C
InChIInChI=1S/C25H36N6O3/c1-4-33-24(32)23(16(2)3)21-11-22(29-34-21)30-9-7-17(8-10-30)18-12-27-25(28-13-18)31-19-5-6-20(31)15-26-14-19/h11-13,16-17,19-20,23,26H,4-10,14-15H2,1-3H3
InChIKeyANZIRAFFPPCNTL-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.09
Rot. Bonds7

About ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 163401428) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID163401428
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Nameethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CNC5)nc3)CC2)no1)C(C)C
InChIInChI=1S/C25H36N6O3/c1-4-33-24(32)23(16(2)3)21-11-22(29-34-21)30-9-7-17(8-10-30)18-12-27-25(28-13-18)31-19-5-6-20(31)15-26-14-19/h11-13,16-17,19-20,23,26H,4-10,14-15H2,1-3H3
InChIKeyANZIRAFFPPCNTL-UHFFFAOYSA-N
XLogP3.09
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 163401428) is ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is CCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CNC5)nc3)CC2)no1)C(C)C.
What is the InChIKey of ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is ANZIRAFFPPCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-4-33-24(32)23(16(2)3)21-11-22(29-34-21)30-9-7-17(8-10-30)18-12-27-25(28-13-18)31-19-5-6-20(31)15-26-14-19/h11-13,16-17,19-20,23,26H,4-10,14-15H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 468.60 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 163401428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).