N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide

C22H31N3O3 — CID 74791922

IUPACN-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)C=Cc3ccccn3)O2)CC1
InChIInChI=1S/C22H31N3O3/c1-17(2)15-21(27)25-13-10-22(11-14-25)9-8-19(28-22)16-24-20(26)7-6-18-5-3-4-12-23-18/h3-7,12,17,19H,8-11,13-16H2,1-2H3,(H,24,26)
InChIKeyWIJRREBCXVGDTJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.80
Rot. Bonds6

About N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide

N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 74791922) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
PubChem CID74791922
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(C)CC(=O)N1CCC2(CCC(CNC(=O)C=Cc3ccccn3)O2)CC1
InChIInChI=1S/C22H31N3O3/c1-17(2)15-21(27)25-13-10-22(11-14-25)9-8-19(28-22)16-24-20(26)7-6-18-5-3-4-12-23-18/h3-7,12,17,19H,8-11,13-16H2,1-2H3,(H,24,26)
InChIKeyWIJRREBCXVGDTJ-UHFFFAOYSA-N
XLogP2.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[(2R)-8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 42167479
2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45185315
N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
CID 126462175
N-[[8-(2-naphthalen-2-ylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 45215279
N-[[(2R)-8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 42499867
(E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
CID 42246274
3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
CID 74793489
N-[[(2S)-8-[(3R)-3-methylpentanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
CID 42405719
N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42273015
N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 126462854
2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42211305
(Z)-2-fluoro-3-phenyl-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
CID 126462590

Frequently Asked Questions

What is the IUPAC name of N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide (CID 74791922) is N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide is CC(C)CC(=O)N1CCC2(CCC(CNC(=O)C=Cc3ccccn3)O2)CC1.
What is the InChIKey of N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is WIJRREBCXVGDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17(2)15-21(27)25-13-10-22(11-14-25)9-8-19(28-22)16-24-20(26)7-6-18-5-3-4-12-23-18/h3-7,12,17,19H,8-11,13-16H2,1-2H3,(H,24,26).
What are the key properties of N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 74791922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).