(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

C17H22N4O2 — CID 124821973

IUPAC(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@@]3(C[C@H](Oc4ccccn4)CO3)C2)cn1
InChIInChI=1S/C17H22N4O2/c1-20-10-14(9-19-20)11-21-7-5-17(13-21)8-15(12-22-17)23-16-4-2-3-6-18-16/h2-4,6,9-10,15H,5,7-8,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyZALRXXUAVCXYRK-DOTOQJQBSA-N
MW314.39 g/mol
LogP1.63
Rot. Bonds4

About (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124821973) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124821973
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@@]3(C[C@H](Oc4ccccn4)CO3)C2)cn1
InChIInChI=1S/C17H22N4O2/c1-20-10-14(9-19-20)11-21-7-5-17(13-21)8-15(12-22-17)23-16-4-2-3-6-18-16/h2-4,6,9-10,15H,5,7-8,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyZALRXXUAVCXYRK-DOTOQJQBSA-N
XLogP1.63
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97419877
(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97420051
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477913
(3S)-8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 97419188
7-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076709
8-[(4-methoxyphenyl)methyl]-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 131652795
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3S)-3-ethoxy-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97450663
3-ethoxy-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131641032
(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155849353
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (CID 124821973) is (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is Cn1cc(CN2CC[C@@]3(C[C@H](Oc4ccccn4)CO3)C2)cn1.
What is the InChIKey of (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is ZALRXXUAVCXYRK-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-10-14(9-19-20)11-21-7-5-17(13-21)8-15(12-22-17)23-16-4-2-3-6-18-16/h2-4,6,9-10,15H,5,7-8,11-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 314.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124821973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).