3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C26H28N4O3 — CID 71474549

IUPAC3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-3-32-21-8-6-20(7-9-21)30-17-26(33-24(30)31)12-4-11-25(2,15-26)16-29-18-28-22-10-5-19(14-27)13-23(22)29/h5-10,13,18H,3-4,11-12,15-17H2,1-2H3/t25-,26-/m0/s1
InChIKeyZFMJTMOXMDVUHG-UIOOFZCWSA-N
MW444.54 g/mol
LogP5.28
Rot. Bonds5

About 3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71474549) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71474549
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-3-32-21-8-6-20(7-9-21)30-17-26(33-24(30)31)12-4-11-25(2,15-26)16-29-18-28-22-10-5-19(14-27)13-23(22)29/h5-10,13,18H,3-4,11-12,15-17H2,1-2H3/t25-,26-/m0/s1
InChIKeyZFMJTMOXMDVUHG-UIOOFZCWSA-N
XLogP5.28
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71474549) is 3-[[(5S,7S)-3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1.
What is the InChIKey of 3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is ZFMJTMOXMDVUHG-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-32-21-8-6-20(7-9-21)30-17-26(33-24(30)31)12-4-11-25(2,15-26)16-29-18-28-22-10-5-19(14-27)13-23(22)29/h5-10,13,18H,3-4,11-12,15-17H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(4-ethoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).