9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C21H22N6O4 — CID 68557228

IUPAC9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(-c4nc(CO)no4)nn3)CC2)CN1c1ccccc1
InChIInChI=1S/C21H22N6O4/c28-12-17-22-20(31-25-17)16-6-7-18(24-23-16)26-10-8-21(9-11-26)14-27(19(29)13-30-21)15-4-2-1-3-5-15/h1-7,28H,8-14H2
InChIKeyBXMRGRBXMMCGNZ-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.42
Rot. Bonds4

About 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 68557228) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID68557228
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(-c4nc(CO)no4)nn3)CC2)CN1c1ccccc1
InChIInChI=1S/C21H22N6O4/c28-12-17-22-20(31-25-17)16-6-7-18(24-23-16)26-10-8-21(9-11-26)14-27(19(29)13-30-21)15-4-2-1-3-5-15/h1-7,28H,8-14H2
InChIKeyBXMRGRBXMMCGNZ-UHFFFAOYSA-N
XLogP1.42
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 68557228) is 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ccc(-c4nc(CO)no4)nn3)CC2)CN1c1ccccc1.
What is the InChIKey of 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BXMRGRBXMMCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-12-17-22-20(31-25-17)16-6-7-18(24-23-16)26-10-8-21(9-11-26)14-27(19(29)13-30-21)15-4-2-1-3-5-15/h1-7,28H,8-14H2.
What are the key properties of 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 422.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 68557228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).