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

C25H26N4O2 — CID 123206214

IUPAC3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1ccc(N2CC3(CCCC(C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-18-4-7-20(8-5-18)29-16-25(31-23(29)30)11-3-10-24(2,14-25)15-28-17-27-21-9-6-19(13-26)12-22(21)28/h4-9,12,17H,3,10-11,14-16H2,1-2H3
InChIKeyFOCPNOUGOKVEAE-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.19
Rot. Bonds3

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

3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 123206214) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID123206214
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCc1ccc(N2CC3(CCCC(C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-18-4-7-20(8-5-18)29-16-25(31-23(29)30)11-3-10-24(2,14-25)15-28-17-27-21-9-6-19(13-26)12-22(21)28/h4-9,12,17H,3,10-11,14-16H2,1-2H3
InChIKeyFOCPNOUGOKVEAE-UHFFFAOYSA-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

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Related Compounds

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-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71474186
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-[[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)-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
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-3-(2-methylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71473982
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-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227586
3-[[(5R,7S)-3-(6-cyclopropyl-4-methoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 126498641

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 123206214) is 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is Cc1ccc(N2CC3(CCCC(C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1.
What is the InChIKey of 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is FOCPNOUGOKVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-4-7-20(8-5-18)29-16-25(31-23(29)30)11-3-10-24(2,14-25)15-28-17-27-21-9-6-19(13-26)12-22(21)28/h4-9,12,17H,3,10-11,14-16H2,1-2H3.
What are the key properties of 3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[7-methyl-3-(4-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-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 123206214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).