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

C24H26N6O3 — CID 71227675

IUPAC3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C24H26N6O3/c1-3-32-21-12-26-20(11-27-21)30-15-24(33-22(30)31)8-4-7-23(2,13-24)14-29-16-28-18-6-5-17(10-25)9-19(18)29/h5-6,9,11-12,16H,3-4,7-8,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyAKQIVKUXPFPXSB-ZEQRLZLVSA-N
MW446.51 g/mol
LogP4.07
Rot. Bonds5

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

3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227675) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(5-ethoxypyrazin-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-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227675
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C24H26N6O3/c1-3-32-21-12-26-20(11-27-21)30-15-24(33-22(30)31)8-4-7-23(2,13-24)14-29-16-28-18-6-5-17(10-25)9-19(18)29/h5-6,9,11-12,16H,3-4,7-8,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyAKQIVKUXPFPXSB-ZEQRLZLVSA-N
XLogP4.07
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(5-ethoxypyrazin-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-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227675) is 3-[[(5S,7S)-3-(5-ethoxypyrazin-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-ethoxypyrazin-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-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1.
What is the InChIKey of 3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is AKQIVKUXPFPXSB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-3-32-21-12-26-20(11-27-21)30-15-24(33-22(30)31)8-4-7-23(2,13-24)14-29-16-28-18-6-5-17(10-25)9-19(18)29/h5-6,9,11-12,16H,3-4,7-8,13-15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(5-ethoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).