1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone

C25H28N4O3 — CID 118633245

IUPAC1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1
InChIInChI=1S/C25H28N4O3/c1-17(30)29-12-8-19(9-13-29)18-4-6-20(7-5-18)22-15-23-24(27-11-10-26-23)25(28-22)32-21-3-2-14-31-16-21/h4-7,10-11,15,19,21H,2-3,8-9,12-14,16H2,1H3/t21-/m1/s1
InChIKeyDMEMEJRXPVEXKV-OAQYLSRUSA-N
MW432.52 g/mol
LogP3.98
Rot. Bonds4

About 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone

1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone (PubChem CID 118633245) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
PubChem CID118633245
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1
InChIInChI=1S/C25H28N4O3/c1-17(30)29-12-8-19(9-13-29)18-4-6-20(7-5-18)22-15-23-24(27-11-10-26-23)25(28-22)32-21-3-2-14-31-16-21/h4-7,10-11,15,19,21H,2-3,8-9,12-14,16H2,1H3/t21-/m1/s1
InChIKeyDMEMEJRXPVEXKV-OAQYLSRUSA-N
XLogP3.98
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone (CID 118633245) is 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(O[C@@H]4CCCOC4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone?
The InChIKey is DMEMEJRXPVEXKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17(30)29-12-8-19(9-13-29)18-4-6-20(7-5-18)22-15-23-24(27-11-10-26-23)25(28-22)32-21-3-2-14-31-16-21/h4-7,10-11,15,19,21H,2-3,8-9,12-14,16H2,1H3/t21-/m1/s1.
What are the key properties of 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone?
1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone has a molecular weight of 432.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118633245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).