cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C20H28N2O3 — CID 124790316

IUPACcyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESO=C(C1CC1)N1CCC2(CC1)OCC[C@@H]2CCOCc1ccncc1
InChIInChI=1S/C20H28N2O3/c23-19(17-1-2-17)22-11-7-20(8-12-22)18(6-14-25-20)5-13-24-15-16-3-9-21-10-4-16/h3-4,9-10,17-18H,1-2,5-8,11-15H2/t18-/m0/s1
InChIKeyLPFQJNPAZJWSJK-SFHVURJKSA-N
MW344.45 g/mol
LogP2.80
Rot. Bonds6

About cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 124790316) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID124790316
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namecyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESO=C(C1CC1)N1CCC2(CC1)OCC[C@@H]2CCOCc1ccncc1
InChIInChI=1S/C20H28N2O3/c23-19(17-1-2-17)22-11-7-20(8-12-22)18(6-14-25-20)5-13-24-15-16-3-9-21-10-4-16/h3-4,9-10,17-18H,1-2,5-8,11-15H2/t18-/m0/s1
InChIKeyLPFQJNPAZJWSJK-SFHVURJKSA-N
XLogP2.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.80
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

cyclobutyl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124803779
1,2-oxazol-4-yl-[(4R)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790945
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823446
4-[2-(pyridin-4-ylmethoxy)ethyl]-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 133141462
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
2-cyclopropyl-1-[(4S)-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 124791732
(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
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
[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155868641

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 124790316) is cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is O=C(C1CC1)N1CCC2(CC1)OCC[C@@H]2CCOCc1ccncc1.
What is the InChIKey of cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is LPFQJNPAZJWSJK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(17-1-2-17)22-11-7-20(8-12-22)18(6-14-25-20)5-13-24-15-16-3-9-21-10-4-16/h3-4,9-10,17-18H,1-2,5-8,11-15H2/t18-/m0/s1.
What are the key properties of cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 344.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 124790316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).