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

C22H30N2O6S — CID 172912421

IUPAC8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCC(=O)c1cc(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)cs1.O=CO
InChIInChI=1S/C21H28N2O4S.CH2O2/c1-15(24)18-10-16(14-28-18)11-19(25)23-8-4-21(5-9-23)12-17(27-20(21)26)13-22-6-2-3-7-22;2-1-3/h10,14,17H,2-9,11-13H2,1H3;1H,(H,2,3)
InChIKeyUZCHHYGNWOLEAK-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.21
Rot. Bonds5

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

8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172912421) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172912421
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCC(=O)c1cc(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)cs1.O=CO
InChIInChI=1S/C21H28N2O4S.CH2O2/c1-15(24)18-10-16(14-28-18)11-19(25)23-8-4-21(5-9-23)12-17(27-20(21)26)13-22-6-2-3-7-22;2-1-3/h10,14,17H,2-9,11-13H2,1H3;1H,(H,2,3)
InChIKeyUZCHHYGNWOLEAK-UHFFFAOYSA-N
XLogP2.21
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912410
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805
8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172911262
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;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896975
formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 172909926
9-[2-(5-acetylthiophen-3-yl)acetyl]-4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 171910779
2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97188468
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
(5S)-2-[2-(5-acetylthiophen-3-yl)acetyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97125043
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172913400

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172912421) is 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CC(=O)c1cc(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)cs1.O=CO.
What is the InChIKey of 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is UZCHHYGNWOLEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.CH2O2/c1-15(24)18-10-16(14-28-18)11-19(25)23-8-4-21(5-9-23)12-17(27-20(21)26)13-22-6-2-3-7-22;2-1-3/h10,14,17H,2-9,11-13H2,1H3;1H,(H,2,3).
What are the key properties of 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 450.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172912421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).