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

C24H24N4O3 — CID 155521210

IUPAC3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C24H24N4O3/c1-30-22-7-3-2-6-20(22)28-15-24(31-23(28)29)10-4-5-18(12-24)14-27-16-26-19-9-8-17(13-25)11-21(19)27/h2-3,6-9,11,16,18H,4-5,10,12,14-15H2,1H3/t18-,24-/m0/s1
InChIKeyADSKAONDSZIODQ-UUOWRZLLSA-N
MW416.48 g/mol
LogP4.50
Rot. Bonds4

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

3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 155521210) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID155521210
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C24H24N4O3/c1-30-22-7-3-2-6-20(22)28-15-24(31-23(28)29)10-4-5-18(12-24)14-27-16-26-19-9-8-17(13-25)11-21(19)27/h2-3,6-9,11,16,18H,4-5,10,12,14-15H2,1H3/t18-,24-/m0/s1
InChIKeyADSKAONDSZIODQ-UUOWRZLLSA-N
XLogP4.50
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.50
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-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 155521210) is 3-[[(5S,7S)-3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is COc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O.
What is the InChIKey of 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is ADSKAONDSZIODQ-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-30-22-7-3-2-6-20(22)28-15-24(31-23(28)29)10-4-5-18(12-24)14-27-16-26-19-9-8-17(13-25)11-21(19)27/h2-3,6-9,11,16,18H,4-5,10,12,14-15H2,1H3/t18-,24-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 416.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(2-methoxyphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 155521210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).