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

C17H28N4O2 — CID 125014766

IUPAC1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3nccn3C)CC2)C[C@@]1(C)CO
InChIInChI=1S/C17H28N4O2/c1-14(23)21-12-17(11-16(21,2)13-22)4-7-20(8-5-17)10-15-18-6-9-19(15)3/h6,9,22H,4-5,7-8,10-13H2,1-3H3/t16-/m0/s1
InChIKeyWOUDQVTWVFDDKX-INIZCTEOSA-N
MW320.44 g/mol
LogP1.01
Rot. Bonds3

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

1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 125014766) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID125014766
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3nccn3C)CC2)C[C@@]1(C)CO
InChIInChI=1S/C17H28N4O2/c1-14(23)21-12-17(11-16(21,2)13-22)4-7-20(8-5-17)10-15-18-6-9-19(15)3/h6,9,22H,4-5,7-8,10-13H2,1-3H3/t16-/m0/s1
InChIKeyWOUDQVTWVFDDKX-INIZCTEOSA-N
XLogP1.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124966320
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
1-[(3R)-3-(hydroxymethyl)-3-methyl-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124964311
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 97451310
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-3-ylmethanone
CID 97450387
7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745451
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138
4-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboxylic acid
CID 114528845
1-[(3R)-8-(1-ethylpyrazole-4-carbonyl)-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124981846
4-(4-bromophenyl)-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
CID 23935984
1-methyl-8-[(1-methylimidazol-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131654285

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 125014766) is 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC2(CCN(Cc3nccn3C)CC2)C[C@@]1(C)CO.
What is the InChIKey of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is WOUDQVTWVFDDKX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14(23)21-12-17(11-16(21,2)13-22)4-7-20(8-5-17)10-15-18-6-9-19(15)3/h6,9,22H,4-5,7-8,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 125014766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).