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

C22H31N3O6 — CID 172896975

IUPACformic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(CCn1ccccc1=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C21H29N3O4.CH2O2/c25-18-5-1-2-11-23(18)12-6-19(26)24-13-7-21(8-14-24)15-17(28-20(21)27)16-22-9-3-4-10-22;2-1-3/h1-2,5,11,17H,3-4,6-10,12-16H2;1H,(H,2,3)
InChIKeyWOPFPMHWIMWFPN-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.96
Rot. Bonds5

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

formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172896975) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172896975
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nameformic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(CCn1ccccc1=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C21H29N3O4.CH2O2/c25-18-5-1-2-11-23(18)12-6-19(26)24-13-7-21(8-14-24)15-17(28-20(21)27)16-22-9-3-4-10-22;2-1-3/h1-2,5,11,17H,3-4,6-10,12-16H2;1H,(H,2,3)
InChIKeyWOPFPMHWIMWFPN-UHFFFAOYSA-N
XLogP0.96
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.96
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

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8-(2-indol-1-ylacetyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
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8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
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
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
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
8-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172655687
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912421
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141

Frequently Asked Questions

What is the IUPAC name of formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172896975) is formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(CCn1ccccc1=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO.
What is the InChIKey of formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is WOPFPMHWIMWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.CH2O2/c25-18-5-1-2-11-23(18)12-6-19(26)24-13-7-21(8-14-24)15-17(28-20(21)27)16-22-9-3-4-10-22;2-1-3/h1-2,5,11,17H,3-4,6-10,12-16H2;1H,(H,2,3).
What are the key properties of formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 433.51 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172896975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).