1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one

C21H31N3O3 — CID 131678862

IUPAC1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2
InChIInChI=1S/C21H31N3O3/c25-18-5-9-23(14-18)15-19-12-21(16-27-19)6-10-24(11-7-21)20(26)4-3-17-2-1-8-22-13-17/h1-2,8,13,18-19,25H,3-7,9-12,14-16H2
InChIKeyJXBPTKGFBDNAQR-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.48
Rot. Bonds5

About 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one

1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 131678862) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID131678862
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2
InChIInChI=1S/C21H31N3O3/c25-18-5-9-23(14-18)15-19-12-21(16-27-19)6-10-24(11-7-21)20(26)4-3-17-2-1-8-22-13-17/h1-2,8,13,18-19,25H,3-7,9-12,14-16H2
InChIKeyJXBPTKGFBDNAQR-UHFFFAOYSA-N
XLogP1.48
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868291
cyclohexyl-[(3R)-3-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125009836
1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 45215852
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[(3R)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 97474658
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
1-[3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 131656240
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
1-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 97392779
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 70772789

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one (CID 131678862) is 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCC2(CC1)COC(CN1CCC(O)C1)C2.
What is the InChIKey of 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is JXBPTKGFBDNAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-18-5-9-23(14-18)15-19-12-21(16-27-19)6-10-24(11-7-21)20(26)4-3-17-2-1-8-22-13-17/h1-2,8,13,18-19,25H,3-7,9-12,14-16H2.
What are the key properties of 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one?
1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 131678862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).