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

C23H24N6O2 — CID 90108382

IUPAC3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-16-10-26-20(11-25-16)29-14-23(31-21(29)30)7-3-6-22(2,12-23)13-28-15-27-18-5-4-17(9-24)8-19(18)28/h4-5,8,10-11,15H,3,6-7,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyAJACEJKXEVQAAE-GOTSBHOMSA-N
MW416.49 g/mol
LogP3.98
Rot. Bonds3

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

3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 90108382) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID90108382
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-16-10-26-20(11-25-16)29-14-23(31-21(29)30)7-3-6-22(2,12-23)13-28-15-27-18-5-4-17(9-24)8-19(18)28/h4-5,8,10-11,15H,3,6-7,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyAJACEJKXEVQAAE-GOTSBHOMSA-N
XLogP3.98
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 90108382) is 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is Cc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1.
What is the InChIKey of 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is AJACEJKXEVQAAE-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-16-10-26-20(11-25-16)29-14-23(31-21(29)30)7-3-6-22(2,12-23)13-28-15-27-18-5-4-17(9-24)8-19(18)28/h4-5,8,10-11,15H,3,6-7,12-14H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 90108382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).