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

C23H24N6O3 — CID 71227691

IUPAC3-[[(5S,7S)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C23H24N6O3/c1-22(13-28-15-27-17-5-4-16(9-24)8-18(17)28)6-3-7-23(12-22)14-29(21(30)32-23)19-10-26-20(31-2)11-25-19/h4-5,8,10-11,15H,3,6-7,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyDUEXHLAZZMWMNZ-GOTSBHOMSA-N
MW432.48 g/mol
LogP3.68
Rot. Bonds4

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

3-[[(5S,7S)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227691) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(5-methoxypyrazin-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-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227691
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name3-[[(5S,7S)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C23H24N6O3/c1-22(13-28-15-27-17-5-4-16(9-24)8-18(17)28)6-3-7-23(12-22)14-29(21(30)32-23)19-10-26-20(31-2)11-25-19/h4-5,8,10-11,15H,3,6-7,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyDUEXHLAZZMWMNZ-GOTSBHOMSA-N
XLogP3.68
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(5-methoxypyrazin-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-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227691) is 3-[[(5S,7S)-3-(5-methoxypyrazin-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-methoxypyrazin-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-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is COc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1.
What is the InChIKey of 3-[[(5S,7S)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is DUEXHLAZZMWMNZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-22(13-28-15-27-17-5-4-16(9-24)8-18(17)28)6-3-7-23(12-22)14-29(21(30)32-23)19-10-26-20(31-2)11-25-19/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)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(5-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 3.68, 4 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-methoxypyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).