(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane

C20H25N3O2 — CID 124790929

IUPAC(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
SMILESc1cncc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)c1
InChIInChI=1S/C20H25N3O2/c1-2-18(12-22-7-1)13-23-15-20(16-23)19(6-11-25-20)5-10-24-14-17-3-8-21-9-4-17/h1-4,7-9,12,19H,5-6,10-11,13-16H2/t19-/m0/s1
InChIKeyKXYGIWAKOHNHHZ-IBGZPJMESA-N
MW339.44 g/mol
LogP2.67
Rot. Bonds7

About (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane

(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124790929) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
PubChem CID124790929
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
SMILESc1cncc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)c1
InChIInChI=1S/C20H25N3O2/c1-2-18(12-22-7-1)13-23-15-20(16-23)19(6-11-25-20)5-10-24-14-17-3-8-21-9-4-17/h1-4,7-9,12,19H,5-6,10-11,13-16H2/t19-/m0/s1
InChIKeyKXYGIWAKOHNHHZ-IBGZPJMESA-N
XLogP2.67
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S)-8-[2-(pyridin-2-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124798743
(8S)-8-(pyridin-3-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124796490
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124830836
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
(4S)-8-methyl-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 124813519
(4R)-8-methyl-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 124813520
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131658499
(8R)-2-(pyridin-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124789845
N-[2-[2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 131645199
[(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

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane (CID 124790929) is (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane is c1cncc(CN2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)c1.
What is the InChIKey of (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is KXYGIWAKOHNHHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-18(12-22-7-1)13-23-15-20(16-23)19(6-11-25-20)5-10-24-14-17-3-8-21-9-4-17/h1-4,7-9,12,19H,5-6,10-11,13-16H2/t19-/m0/s1.
What are the key properties of (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane?
(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 339.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124790929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).