3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

C19H25N3O2 — CID 91925038

IUPAC3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C19H25N3O2/c1-15(24)22-12-18(13-23)19(14-22)5-7-21(8-6-19)11-17-4-2-3-16(9-17)10-20/h2-4,9,18,23H,5-8,11-14H2,1H3
InChIKeyQIVWEHISABBRSO-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.61
Rot. Bonds3

About 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 91925038) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID91925038
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C19H25N3O2/c1-15(24)22-12-18(13-23)19(14-22)5-7-21(8-6-19)11-17-4-2-3-16(9-17)10-20/h2-4,9,18,23H,5-8,11-14H2,1H3
InChIKeyQIVWEHISABBRSO-UHFFFAOYSA-N
XLogP1.61
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91921752
3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
CID 74244746
1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922229
(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386691
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
1-[(4S)-4-(methoxymethyl)-8-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124802038
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 91925038) is 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is CC(=O)N1CC(CO)C2(CCN(Cc3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is QIVWEHISABBRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15(24)22-12-18(13-23)19(14-22)5-7-21(8-6-19)11-17-4-2-3-16(9-17)10-20/h2-4,9,18,23H,5-8,11-14H2,1H3.
What are the key properties of 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 91925038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).