[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C16H20N4O4 — CID 163305534

IUPAC[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O
InChIInChI=1S/C16H20N4O4/c21-12-2-9-24-16(13(12)22)3-7-19(8-4-16)15(23)11-10-18-20-6-1-5-17-14(11)20/h1,5-6,10,12-13,21-22H,2-4,7-9H2/t12-,13-/m0/s1
InChIKeyJIQNCVAVLXFHLF-STQMWFEESA-N
MW332.36 g/mol
LogP-0.15
Rot. Bonds1

About [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 163305534) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID163305534
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O
InChIInChI=1S/C16H20N4O4/c21-12-2-9-24-16(13(12)22)3-7-19(8-4-16)15(23)11-10-18-20-6-1-5-17-14(11)20/h1,5-6,10,12-13,21-22H,2-4,7-9H2/t12-,13-/m0/s1
InChIKeyJIQNCVAVLXFHLF-STQMWFEESA-N
XLogP-0.15
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 163305534) is [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O.
What is the InChIKey of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is JIQNCVAVLXFHLF-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N4O4/c21-12-2-9-24-16(13(12)22)3-7-19(8-4-16)15(23)11-10-18-20-6-1-5-17-14(11)20/h1,5-6,10,12-13,21-22H,2-4,7-9H2/t12-,13-/m0/s1.
What are the key properties of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 332.36 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 163305534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).