1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one

C18H28N4O4S — CID 131681938

IUPAC1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCOCC1CC2(CCN(C(=O)CCc3cncnc3)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C18H28N4O4S/c1-26-12-16-9-18(13-22(16)27(2,24)25)5-7-21(8-6-18)17(23)4-3-15-10-19-14-20-11-15/h10-11,14,16H,3-9,12-13H2,1-2H3
InChIKeyPKIACZRGKNJTEM-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.70
Rot. Bonds6

About 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one

1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131681938) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131681938
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCOCC1CC2(CCN(C(=O)CCc3cncnc3)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C18H28N4O4S/c1-26-12-16-9-18(13-22(16)27(2,24)25)5-7-21(8-6-18)17(23)4-3-15-10-19-14-20-11-15/h10-11,14,16H,3-9,12-13H2,1-2H3
InChIKeyPKIACZRGKNJTEM-UHFFFAOYSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopent-3-en-1-yl-[(3S)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97474688
[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,2-oxazol-4-yl)methanone
CID 133139434
(3R)-8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97487642
(3S)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97475664
8-(furan-3-ylmethyl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155846044
(3R)-3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97476754
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(3-pyrimidin-5-ylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687935
1-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenoxypropan-1-one
CID 97475871
3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
CID 167921042
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97475682
[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(5-methyl-2-pyridinyl)methanone
CID 131663252
1-(1-ethoxy-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131687350

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131681938) is 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one is COCC1CC2(CCN(C(=O)CCc3cncnc3)CC2)CN1S(C)(=O)=O.
What is the InChIKey of 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is PKIACZRGKNJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-26-12-16-9-18(13-22(16)27(2,24)25)5-7-21(8-6-18)17(23)4-3-15-10-19-14-20-11-15/h10-11,14,16H,3-9,12-13H2,1-2H3.
What are the key properties of 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 396.51 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131681938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).