[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone

C18H25N3O4S — CID 131657758

IUPAC[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC2(C1)C(COCc1cccnc1)CCS2(=O)=O
InChIInChI=1S/C18H25N3O4S/c22-17(20-7-1-2-8-20)21-13-18(14-21)16(5-9-26(18,23)24)12-25-11-15-4-3-6-19-10-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2
InChIKeyBHTRQSGAGOJQFP-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.30
Rot. Bonds4

About [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone

[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 131657758) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID131657758
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC2(C1)C(COCc1cccnc1)CCS2(=O)=O
InChIInChI=1S/C18H25N3O4S/c22-17(20-7-1-2-8-20)21-13-18(14-21)16(5-9-26(18,23)24)12-25-11-15-4-3-6-19-10-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2
InChIKeyBHTRQSGAGOJQFP-UHFFFAOYSA-N
XLogP1.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155862050
[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-pyrrolidin-1-ylmethanone
CID 97486946
2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155826534
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124793674
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196
(8R)-8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124797580
[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
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851376
cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131669114
[7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 97392828
2-methyl-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 133139969
N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155851910

Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone (CID 131657758) is [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CC2(C1)C(COCc1cccnc1)CCS2(=O)=O.
What is the InChIKey of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BHTRQSGAGOJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-17(20-7-1-2-8-20)21-13-18(14-21)16(5-9-26(18,23)24)12-25-11-15-4-3-6-19-10-15/h3-4,6,10,16H,1-2,5,7-9,11-14H2.
What are the key properties of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone?
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 379.48 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 131657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).