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

C25H26N4O3 — CID 71136917

IUPAC3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1
InChIInChI=1S/C25H26N4O3/c1-2-31-21-7-3-6-20(12-21)29-16-25(32-24(29)30)10-4-5-19(13-25)15-28-17-27-22-9-8-18(14-26)11-23(22)28/h3,6-9,11-12,17,19H,2,4-5,10,13,15-16H2,1H3/t19-,25-/m0/s1
InChIKeyRQXBXJUQAVXFBJ-DFBJGRDBSA-N
MW430.51 g/mol
LogP4.89
Rot. Bonds5

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

3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71136917) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71136917
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1
InChIInChI=1S/C25H26N4O3/c1-2-31-21-7-3-6-20(12-21)29-16-25(32-24(29)30)10-4-5-19(13-25)15-28-17-27-22-9-8-18(14-26)11-23(22)28/h3,6-9,11-12,17,19H,2,4-5,10,13,15-16H2,1H3/t19-,25-/m0/s1
InChIKeyRQXBXJUQAVXFBJ-DFBJGRDBSA-N
XLogP4.89
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.89
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-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71136917) is 3-[[(5S,7S)-3-(3-ethoxyphenyl)-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-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CCOc1cccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1.
What is the InChIKey of 3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is RQXBXJUQAVXFBJ-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-31-21-7-3-6-20(12-21)29-16-25(32-24(29)30)10-4-5-19(13-25)15-28-17-27-22-9-8-18(14-26)11-23(22)28/h3,6-9,11-12,17,19H,2,4-5,10,13,15-16H2,1H3/t19-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.89, 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-(3-ethoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71136917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).