[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C18H24N4O3 — CID 164630167

IUPAC[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cnc2c(C(=O)N3CC4(CCOCC4)CC[C@@H]3CO)cnn2c1
InChIInChI=1S/C18H24N4O3/c1-13-8-19-16-15(9-20-22(16)10-13)17(24)21-12-18(3-2-14(21)11-23)4-6-25-7-5-18/h8-10,14,23H,2-7,11-12H2,1H3/t14-/m1/s1
InChIKeyXQGFXBLUWPGJBU-CQSZACIVSA-N
MW344.42 g/mol
LogP1.43
Rot. Bonds2

About [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 164630167) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID164630167
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cnc2c(C(=O)N3CC4(CCOCC4)CC[C@@H]3CO)cnn2c1
InChIInChI=1S/C18H24N4O3/c1-13-8-19-16-15(9-20-22(16)10-13)17(24)21-12-18(3-2-14(21)11-23)4-6-25-7-5-18/h8-10,14,23H,2-7,11-12H2,1H3/t14-/m1/s1
InChIKeyXQGFXBLUWPGJBU-CQSZACIVSA-N
XLogP1.43
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 164630167) is [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1cnc2c(C(=O)N3CC4(CCOCC4)CC[C@@H]3CO)cnn2c1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is XQGFXBLUWPGJBU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-8-19-16-15(9-20-22(16)10-13)17(24)21-12-18(3-2-14(21)11-23)4-6-25-7-5-18/h8-10,14,23H,2-7,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 164630167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).