1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone

C54H70N12O5 — CID 118271964

IUPAC1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
SMILESCCc1cnc(N2CCC([C@H]3C[C@@H]3CCOc3ccc(C(C(=O)N4CCC4)N4NC(C(C(=O)N5CCC5)c5ccc(OCC[C@@H]6C[C@H]6C6CCN(c7ncc(CC)cn7)CC6)nc5)=CO4)cn3)CC2)nc1
InChIInChI=1S/C54H70N12O5/c1-3-36-29-57-53(58-30-36)64-21-11-38(12-22-64)44-27-40(44)15-25-69-47-9-7-42(33-55-47)49(51(67)62-17-5-18-62)46-35-71-66(61-46)50(52(68)63-19-6-20-63)43-8-10-48(56-34-43)70-26-16-41-28-45(41)39-13-23-65(24-14-39)54-59-31-37(4-2)32-60-54/h7-10,29-35,38-41,44-45,49-50,61H,3-6,11-28H2,1-2H3/t40-,41+,44+,45-,49?,50?/m1/s1
InChIKeyNUYLCORWNGDWSV-GTKWJQFXSA-N
MW967.23 g/mol
LogP6.71
Rot. Bonds20

About 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone

1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone (PubChem CID 118271964) has the molecular formula C54H70N12O5 and a molecular weight of 967.23 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
PubChem CID118271964
Molecular FormulaC54H70N12O5
Molecular Weight967.23 g/mol
Exact Mass966.56
IUPAC Name1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
SMILESCCc1cnc(N2CCC([C@H]3C[C@@H]3CCOc3ccc(C(C(=O)N4CCC4)N4NC(C(C(=O)N5CCC5)c5ccc(OCC[C@@H]6C[C@H]6C6CCN(c7ncc(CC)cn7)CC6)nc5)=CO4)cn3)CC2)nc1
InChIInChI=1S/C54H70N12O5/c1-3-36-29-57-53(58-30-36)64-21-11-38(12-22-64)44-27-40(44)15-25-69-47-9-7-42(33-55-47)49(51(67)62-17-5-18-62)46-35-71-66(61-46)50(52(68)63-19-6-20-63)43-8-10-48(56-34-43)70-26-16-41-28-45(41)39-13-23-65(24-14-39)54-59-31-37(4-2)32-60-54/h7-10,29-35,38-41,44-45,49-50,61H,3-6,11-28H2,1-2H3/t40-,41+,44+,45-,49?,50?/m1/s1
InChIKeyNUYLCORWNGDWSV-GTKWJQFXSA-N
XLogP6.71
TPSA167.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.23
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone (CID 118271964) is 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone is CCc1cnc(N2CCC([C@H]3C[C@@H]3CCOc3ccc(C(C(=O)N4CCC4)N4NC(C(C(=O)N5CCC5)c5ccc(OCC[C@@H]6C[C@H]6C6CCN(c7ncc(CC)cn7)CC6)nc5)=CO4)cn3)CC2)nc1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The InChIKey is NUYLCORWNGDWSV-GTKWJQFXSA-N. The full InChI is InChI=1S/C54H70N12O5/c1-3-36-29-57-53(58-30-36)64-21-11-38(12-22-64)44-27-40(44)15-25-69-47-9-7-42(33-55-47)49(51(67)62-17-5-18-62)46-35-71-66(61-46)50(52(68)63-19-6-20-63)43-8-10-48(56-34-43)70-26-16-41-28-45(41)39-13-23-65(24-14-39)54-59-31-37(4-2)32-60-54/h7-10,29-35,38-41,44-45,49-50,61H,3-6,11-28H2,1-2H3/t40-,41+,44+,45-,49?,50?/m1/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone has a molecular weight of 967.23 g/mol, XLogP of 6.71, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone is sourced from PubChem (CID 118271964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).