3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C22H28N4O2 — CID 71116078

IUPAC3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C22H28N4O2/c1-21(2,3)13-26-14-22(28-20(26)27)8-4-5-17(10-22)12-25-15-24-18-7-6-16(11-23)9-19(18)25/h6-7,9,15,17H,4-5,8,10,12-14H2,1-3H3/t17-,22-/m0/s1
InChIKeySWQFFJVGEHZGRF-JTSKRJEESA-N
MW380.49 g/mol
LogP4.34
Rot. Bonds3

About 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71116078) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71116078
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C22H28N4O2/c1-21(2,3)13-26-14-22(28-20(26)27)8-4-5-17(10-22)12-25-15-24-18-7-6-16(11-23)9-19(18)25/h6-7,9,15,17H,4-5,8,10,12-14H2,1-3H3/t17-,22-/m0/s1
InChIKeySWQFFJVGEHZGRF-JTSKRJEESA-N
XLogP4.34
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71116078) is 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O.
What is the InChIKey of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is SWQFFJVGEHZGRF-JTSKRJEESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-21(2,3)13-26-14-22(28-20(26)27)8-4-5-17(10-22)12-25-15-24-18-7-6-16(11-23)9-19(18)25/h6-7,9,15,17H,4-5,8,10,12-14H2,1-3H3/t17-,22-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).