[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone

C18H20N4O3 — CID 97477576

IUPAC[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C18H20N4O3/c23-17(16-20-7-3-8-21-16)22-9-5-18(13-22)10-15(12-25-18)24-11-14-4-1-2-6-19-14/h1-4,6-8,15H,5,9-13H2/t15-,18-/m0/s1
InChIKeyHTBREMZMFLYELE-YJBOKZPZSA-N
MW340.38 g/mol
LogP1.46
Rot. Bonds4

About [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone

[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone (PubChem CID 97477576) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone
PubChem CID97477576
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C18H20N4O3/c23-17(16-20-7-3-8-21-16)22-9-5-18(13-22)10-15(12-25-18)24-11-14-4-1-2-6-19-14/h1-4,6-8,15H,5,9-13H2/t15-,18-/m0/s1
InChIKeyHTBREMZMFLYELE-YJBOKZPZSA-N
XLogP1.46
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
2-(dimethylamino)-1-[(3R)-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477117
(2-methylpyrazol-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419569
2-cyclopropyl-1-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97476636
(1-methylpyrazol-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419568
(1-methylpyrazol-3-yl)-[(3R)-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97419168
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
(3R)-8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419146
oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 155870650
8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843149
[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847515
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone (CID 97477576) is [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1.
What is the InChIKey of [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone?
The InChIKey is HTBREMZMFLYELE-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(16-20-7-3-8-21-16)22-9-5-18(13-22)10-15(12-25-18)24-11-14-4-1-2-6-19-14/h1-4,6-8,15H,5,9-13H2/t15-,18-/m0/s1.
What are the key properties of [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone?
[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97477576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).