3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile

C19H23N3O3 — CID 91925019

IUPAC3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC(=O)N1CC(CO)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C19H23N3O3/c1-14(24)22-11-17(12-23)19(13-22)5-7-21(8-6-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,17,23H,5-8,11-13H2,1H3
InChIKeyUXDCHNQIDJXNCW-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.25
Rot. Bonds2

About 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile

3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile (PubChem CID 91925019) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
PubChem CID91925019
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
SMILESCC(=O)N1CC(CO)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C19H23N3O3/c1-14(24)22-11-17(12-23)19(13-22)5-7-21(8-6-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,17,23H,5-8,11-13H2,1H3
InChIKeyUXDCHNQIDJXNCW-UHFFFAOYSA-N
XLogP1.25
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The IUPAC name of 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile (CID 91925019) is 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile is CC(=O)N1CC(CO)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
The InChIKey is UXDCHNQIDJXNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(24)22-11-17(12-23)19(13-22)5-7-21(8-6-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,17,23H,5-8,11-13H2,1H3.
What are the key properties of 3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile?
3-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile has a molecular weight of 341.41 g/mol, XLogP of 1.25, 2 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]decane-8-carbonyl]benzonitrile is sourced from PubChem (CID 91925019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).