(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

C17H23N5O2 — CID 98778130

IUPAC(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C17H23N5O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyJBCTUKLDMJBKBV-WBVHZDCISA-N
MW329.40 g/mol
LogP1.41
Rot. Bonds4

About (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 98778130) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID98778130
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)cn1
InChIInChI=1S/C17H23N5O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/t15-,17+/m1/s1
InChIKeyJBCTUKLDMJBKBV-WBVHZDCISA-N
XLogP1.41
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (CID 98778130) is (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is Cn1cc(CN2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)cn1.
What is the InChIKey of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is JBCTUKLDMJBKBV-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 329.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 98778130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).