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

C23H30N4O2 — CID 71491020

IUPAC3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C23H30N4O2/c1-21(2,3)13-26-15-23(29-20(26)28)9-5-8-22(4,12-23)14-27-16-25-18-7-6-17(11-24)10-19(18)27/h6-7,10,16H,5,8-9,12-15H2,1-4H3/t22-,23-/m0/s1
InChIKeyHAPYNQDQYINPTB-GOTSBHOMSA-N
MW394.52 g/mol
LogP4.73
Rot. Bonds3

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

3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71491020) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71491020
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C23H30N4O2/c1-21(2,3)13-26-15-23(29-20(26)28)9-5-8-22(4,12-23)14-27-16-25-18-7-6-17(11-24)10-19(18)27/h6-7,10,16H,5,8-9,12-15H2,1-4H3/t22-,23-/m0/s1
InChIKeyHAPYNQDQYINPTB-GOTSBHOMSA-N
XLogP4.73
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.73
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)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71491020) is 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-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)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O.
What is the InChIKey of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is HAPYNQDQYINPTB-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-21(2,3)13-26-15-23(29-20(26)28)9-5-8-22(4,12-23)14-27-16-25-18-7-6-17(11-24)10-19(18)27/h6-7,10,16H,5,8-9,12-15H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 4.73, 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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).