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

C25H26N4O2 — CID 71474186

IUPAC3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C25H26N4O2/c1-18-6-3-4-7-21(18)29-16-25(31-23(29)30)11-5-10-24(2,14-25)15-28-17-27-20-9-8-19(13-26)12-22(20)28/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1
InChIKeySHYOVJCXRPJUKR-DQEYMECFSA-N
MW414.51 g/mol
LogP5.19
Rot. Bonds3

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

3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71474186) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71474186
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C25H26N4O2/c1-18-6-3-4-7-21(18)29-16-25(31-23(29)30)11-5-10-24(2,14-25)15-28-17-27-20-9-8-19(13-26)12-22(20)28/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1
InChIKeySHYOVJCXRPJUKR-DQEYMECFSA-N
XLogP5.19
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-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)-7-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71474186) is 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is Cc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O.
What is the InChIKey of 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is SHYOVJCXRPJUKR-DQEYMECFSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-6-3-4-7-21(18)29-16-25(31-23(29)30)11-5-10-24(2,14-25)15-28-17-27-20-9-8-19(13-26)12-22(20)28/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).