3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile

C24H27N5O2 — CID 126498514

IUPAC3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCc1cccnc1N1CCCC[C@](C)(Cn2cnc3ccc(C#N)cc32)COC1=O
InChIInChI=1S/C24H27N5O2/c1-3-19-7-6-11-26-22(19)29-12-5-4-10-24(2,16-31-23(29)30)15-28-17-27-20-9-8-18(14-25)13-21(20)28/h6-9,11,13,17H,3-5,10,12,15-16H2,1-2H3/t24-/m1/s1
InChIKeyFROVSEVCFGIPEI-XMMPIXPASA-N
MW417.51 g/mol
LogP4.70
Rot. Bonds4

About 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile

3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 126498514) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID126498514
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCc1cccnc1N1CCCC[C@](C)(Cn2cnc3ccc(C#N)cc32)COC1=O
InChIInChI=1S/C24H27N5O2/c1-3-19-7-6-11-26-22(19)29-12-5-4-10-24(2,16-31-23(29)30)15-28-17-27-20-9-8-18(14-25)13-21(20)28/h6-9,11,13,17H,3-5,10,12,15-16H2,1-2H3/t24-/m1/s1
InChIKeyFROVSEVCFGIPEI-XMMPIXPASA-N
XLogP4.70
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 71473867
3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
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3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
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3-[[(5S,7S)-7-methyl-3-(6-methyl-3-pyridinyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 90109135
3-[[(5S,7S)-7-methyl-3-(2-methylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
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3-[[(5S,7S)-3-(3-tert-butyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227656
3-[[(5S,7S)-3-(2,6-dimethoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227495
3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041587
3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227611
3-[[3-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041525
3-[[(5S,7S)-3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227639
3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71483653

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile (CID 126498514) is 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile is CCc1cccnc1N1CCCC[C@](C)(Cn2cnc3ccc(C#N)cc32)COC1=O.
What is the InChIKey of 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is FROVSEVCFGIPEI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-19-7-6-11-26-22(19)29-12-5-4-10-24(2,16-31-23(29)30)15-28-17-27-20-9-8-18(14-25)13-21(20)28/h6-9,11,13,17H,3-5,10,12,15-16H2,1-2H3/t24-/m1/s1.
What are the key properties of 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 417.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8R)-3-(3-ethyl-2-pyridinyl)-8-methyl-2-oxo-1,3-oxazonan-8-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 126498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).