4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one

C22H34N2O3 — CID 131692507

IUPAC4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1
InChIInChI=1S/C22H34N2O3/c1-18(2)6-7-21(25)24-13-10-22(11-14-24)19(9-16-27-22)8-15-26-17-20-5-3-4-12-23-20/h3-5,12,18-19H,6-11,13-17H2,1-2H3
InChIKeyQYKJGCLSFVAHAL-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.82
Rot. Bonds8

About 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one

4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one (PubChem CID 131692507) has the molecular formula C22H34N2O3 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one
PubChem CID131692507
Molecular FormulaC22H34N2O3
Molecular Weight374.52 g/mol
Exact Mass374.26
IUPAC Name4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1
InChIInChI=1S/C22H34N2O3/c1-18(2)6-7-21(25)24-13-10-22(11-14-24)19(9-16-27-22)8-15-26-17-20-5-3-4-12-23-20/h3-5,12,18-19H,6-11,13-17H2,1-2H3
InChIKeyQYKJGCLSFVAHAL-UHFFFAOYSA-N
XLogP3.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860424
1-[4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131677641
8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155861400
(8R)-2-methylsulfonyl-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124782572
(1-methylpyrazol-4-yl)-[(8R)-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124819410
3-methyl-1-[8-(pyridin-2-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
CID 131669286
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131658499
N,N-dimethyl-2-[2-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-4-yl]ethoxy]acetamide
CID 131677276
1-adamantyl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692091
2-(cyclohexen-1-yl)-1-[(8R)-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792473
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863845
pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one (CID 131692507) is 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one is CC(C)CCC(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1.
What is the InChIKey of 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one?
The InChIKey is QYKJGCLSFVAHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-18(2)6-7-21(25)24-13-10-22(11-14-24)19(9-16-27-22)8-15-26-17-20-5-3-4-12-23-20/h3-5,12,18-19H,6-11,13-17H2,1-2H3.
What are the key properties of 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one?
4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one has a molecular weight of 374.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one is sourced from PubChem (CID 131692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).