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

C26H30N6O2 — CID 71227697

IUPAC3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C26H30N6O2/c1-24(2,3)21-12-29-22(13-28-21)32-16-26(34-23(32)33)9-5-8-25(4,14-26)15-31-17-30-19-7-6-18(11-27)10-20(19)31/h6-7,10,12-13,17H,5,8-9,14-16H2,1-4H3/t25-,26-/m0/s1
InChIKeyXLBFXZZCEYCVCY-UIOOFZCWSA-N
MW458.57 g/mol
LogP4.97
Rot. Bonds3

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

3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227697) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227697
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C26H30N6O2/c1-24(2,3)21-12-29-22(13-28-21)32-16-26(34-23(32)33)9-5-8-25(4,14-26)15-31-17-30-19-7-6-18(11-27)10-20(19)31/h6-7,10,12-13,17H,5,8-9,14-16H2,1-4H3/t25-,26-/m0/s1
InChIKeyXLBFXZZCEYCVCY-UIOOFZCWSA-N
XLogP4.97
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-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-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227697) is 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-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-(5-tert-butylpyrazin-2-yl)-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-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1.
What is the InChIKey of 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is XLBFXZZCEYCVCY-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-24(2,3)21-12-29-22(13-28-21)32-16-26(34-23(32)33)9-5-8-25(4,14-26)15-31-17-30-19-7-6-18(11-27)10-20(19)31/h6-7,10,12-13,17H,5,8-9,14-16H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).