1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C18H28N4O2 — CID 110155945

IUPAC1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3ccnc(C)n3)CC2)CC1(C)CO
InChIInChI=1S/C18H28N4O2/c1-14-19-7-4-16(20-14)10-21-8-5-18(6-9-21)11-17(3,13-23)22(12-18)15(2)24/h4,7,23H,5-6,8-13H2,1-3H3
InChIKeyNMSQWBAWAVVJJC-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.37
Rot. Bonds3

About 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 110155945) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID110155945
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3ccnc(C)n3)CC2)CC1(C)CO
InChIInChI=1S/C18H28N4O2/c1-14-19-7-4-16(20-14)10-21-8-5-18(6-9-21)11-17(3,13-23)22(12-18)15(2)24/h4,7,23H,5-6,8-13H2,1-3H3
InChIKeyNMSQWBAWAVVJJC-UHFFFAOYSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 110155945) is 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC2(CCN(Cc3ccnc(C)n3)CC2)CC1(C)CO.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is NMSQWBAWAVVJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-19-7-4-16(20-14)10-21-8-5-18(6-9-21)11-17(3,13-23)22(12-18)15(2)24/h4,7,23H,5-6,8-13H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 110155945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).