(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

C20H28N4O2 — CID 124830836

IUPAC(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCCn1cc(CN2CC3(C2)OCC[C@H]3CCOCc2ccncc2)cn1
InChIInChI=1S/C20H28N4O2/c1-2-24-13-18(11-22-24)12-23-15-20(16-23)19(6-10-26-20)5-9-25-14-17-3-7-21-8-4-17/h3-4,7-8,11,13,19H,2,5-6,9-10,12,14-16H2,1H3/t19-/m1/s1
InChIKeyIGBSYYRZDFITAI-LJQANCHMSA-N
MW356.47 g/mol
LogP2.50
Rot. Bonds8

About (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124830836) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID124830836
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCCn1cc(CN2CC3(C2)OCC[C@H]3CCOCc2ccncc2)cn1
InChIInChI=1S/C20H28N4O2/c1-2-24-13-18(11-22-24)12-23-15-20(16-23)19(6-10-26-20)5-9-25-14-17-3-7-21-8-4-17/h3-4,7-8,11,13,19H,2,5-6,9-10,12,14-16H2,1H3/t19-/m1/s1
InChIKeyIGBSYYRZDFITAI-LJQANCHMSA-N
XLogP2.50
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124790929
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124805764
4-(2-ethoxyethyl)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 133141822
8-[(1-ethylpyrazol-4-yl)methyl]-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131649042
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
4-[2-(pyridin-4-ylmethoxy)ethyl]-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 133141462
(8S)-8-[2-(pyridin-2-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124798743
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124830836) is (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is CCn1cc(CN2CC3(C2)OCC[C@H]3CCOCc2ccncc2)cn1.
What is the InChIKey of (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is IGBSYYRZDFITAI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-24-13-18(11-22-24)12-23-15-20(16-23)19(6-10-26-20)5-9-25-14-17-3-7-21-8-4-17/h3-4,7-8,11,13,19H,2,5-6,9-10,12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 356.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124830836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).