(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C21H25N3O3 — CID 124811684

IUPAC(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)n1
InChIInChI=1S/C21H25N3O3/c1-16-3-2-4-19(23-16)20(25)24-14-21(15-24)18(8-12-27-21)7-11-26-13-17-5-9-22-10-6-17/h2-6,9-10,18H,7-8,11-15H2,1H3/t18-/m0/s1
InChIKeyBVQSKPHTTXOERD-SFHVURJKSA-N
MW367.45 g/mol
LogP2.62
Rot. Bonds6

About (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124811684) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID124811684
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)n1
InChIInChI=1S/C21H25N3O3/c1-16-3-2-4-19(23-16)20(25)24-14-21(15-24)18(8-12-27-21)7-11-26-13-17-5-9-22-10-6-17/h2-6,9-10,18H,7-8,11-15H2,1H3/t18-/m0/s1
InChIKeyBVQSKPHTTXOERD-SFHVURJKSA-N
XLogP2.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.62
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

[(8R)-8-[2-(cyclopentylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 124816688
(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
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693938
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
(5-methyl-1,2-oxazol-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893169
[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131654987
(4-methyl-1,3-oxazol-5-yl)-[8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131657002
cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790316
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
cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124803779
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 124811684) is (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is BVQSKPHTTXOERD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-3-2-4-19(23-16)20(25)24-14-21(15-24)18(8-12-27-21)7-11-26-13-17-5-9-22-10-6-17/h2-6,9-10,18H,7-8,11-15H2,1H3/t18-/m0/s1.
What are the key properties of (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124811684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).