(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C18H23N5O2 — CID 110138417

IUPAC(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCn1cc(C(=O)N2CCC3(CCOC3Cc3cncnc3)CC2)cn1
InChIInChI=1S/C18H23N5O2/c1-22-12-15(11-21-22)17(24)23-5-2-18(3-6-23)4-7-25-16(18)8-14-9-19-13-20-10-14/h9-13,16H,2-8H2,1H3
InChIKeyIVSJGQCZTHHCDJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.46
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 110138417) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID110138417
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCn1cc(C(=O)N2CCC3(CCOC3Cc3cncnc3)CC2)cn1
InChIInChI=1S/C18H23N5O2/c1-22-12-15(11-21-22)17(24)23-5-2-18(3-6-23)4-7-25-16(18)8-14-9-19-13-20-10-14/h9-13,16H,2-8H2,1H3
InChIKeyIVSJGQCZTHHCDJ-UHFFFAOYSA-N
XLogP1.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 110138417) is (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cn1cc(C(=O)N2CCC3(CCOC3Cc3cncnc3)CC2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is IVSJGQCZTHHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-12-15(11-21-22)17(24)23-5-2-18(3-6-23)4-7-25-16(18)8-14-9-19-13-20-10-14/h9-13,16H,2-8H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 341.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[1-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 110138417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).