formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C20H29N3O6S — CID 172896933

IUPACformic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(N2CCC3(CC2)CC(CN2CCCC2)OC3=O)nc1.O=CO
InChIInChI=1S/C19H27N3O4S.CH2O2/c1-27(24,25)16-4-5-17(20-13-16)22-10-6-19(7-11-22)12-15(26-18(19)23)14-21-8-2-3-9-21;2-1-3/h4-5,13,15H,2-3,6-12,14H2,1H3;1H,(H,2,3)
InChIKeyFFGDTEWTNAKPIU-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.18
Rot. Bonds4

About formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172896933) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172896933
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Nameformic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(N2CCC3(CC2)CC(CN2CCCC2)OC3=O)nc1.O=CO
InChIInChI=1S/C19H27N3O4S.CH2O2/c1-27(24,25)16-4-5-17(20-13-16)22-10-6-19(7-11-22)12-15(26-18(19)23)14-21-8-2-3-9-21;2-1-3/h4-5,13,15H,2-3,6-12,14H2,1H3;1H,(H,2,3)
InChIKeyFFGDTEWTNAKPIU-UHFFFAOYSA-N
XLogP1.18
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
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CID 86273130
(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837595
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CID 155492706
8-(5-chlorofuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668170
N-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-sulfonamide
CID 133317803
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172913400
2-[1-(5-methylsulfonyl-2-pyridinyl)piperidin-4-yl]pyrimidine
CID 154787039
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
N-[4-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]phenyl]butanamide
CID 172664145
formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171316614
cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone
CID 155508560

Frequently Asked Questions

What is the IUPAC name of formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172896933) is formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(N2CCC3(CC2)CC(CN2CCCC2)OC3=O)nc1.O=CO.
What is the InChIKey of formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is FFGDTEWTNAKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S.CH2O2/c1-27(24,25)16-4-5-17(20-13-16)22-10-6-19(7-11-22)12-15(26-18(19)23)14-21-8-2-3-9-21;2-1-3/h4-5,13,15H,2-3,6-12,14H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 439.53 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172896933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).