formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H29N3O5 — CID 172909852

IUPACformic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ncccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C20H27N3O3.CH2O2/c1-15-17(5-4-8-21-15)18(24)23-11-6-20(7-12-23)13-16(26-19(20)25)14-22-9-2-3-10-22;2-1-3/h4-5,8,16H,2-3,6-7,9-14H2,1H3;1H,(H,2,3)
InChIKeyJMTVGOFTAJJKHM-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.72
Rot. Bonds3

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

formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172909852) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172909852
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameformic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ncccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO
InChIInChI=1S/C20H27N3O3.CH2O2/c1-15-17(5-4-8-21-15)18(24)23-11-6-20(7-12-23)13-16(26-19(20)25)14-22-9-2-3-10-22;2-1-3/h4-5,8,16H,2-3,6-7,9-14H2,1H3;1H,(H,2,3)
InChIKeyJMTVGOFTAJJKHM-UHFFFAOYSA-N
XLogP1.72
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
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-(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;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910485
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methoxy-2-methylpyridine-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910232
formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896975
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
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
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;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912174

Frequently Asked Questions

What is the IUPAC name of formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172909852) is formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ncccc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.O=CO.
What is the InChIKey of formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is JMTVGOFTAJJKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.CH2O2/c1-15-17(5-4-8-21-15)18(24)23-11-6-20(7-12-23)13-16(26-19(20)25)14-22-9-2-3-10-22;2-1-3/h4-5,8,16H,2-3,6-7,9-14H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 403.48 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172909852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).