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

C25H26N4O3 — CID 71474188

IUPAC3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C25H26N4O3/c1-24(15-28-17-27-19-9-8-18(13-26)12-21(19)28)10-5-11-25(14-24)16-29(23(30)32-25)20-6-3-4-7-22(20)31-2/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1
InChIKeyGLPFTNJYCDPWND-DQEYMECFSA-N
MW430.51 g/mol
LogP4.89
Rot. Bonds4

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

3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71474188) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71474188
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIInChI=1S/C25H26N4O3/c1-24(15-28-17-27-19-9-8-18(13-26)12-21(19)28)10-5-11-25(14-24)16-29(23(30)32-25)20-6-3-4-7-22(20)31-2/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1
InChIKeyGLPFTNJYCDPWND-DQEYMECFSA-N
XLogP4.89
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71474188) is 3-[[(5S,7S)-3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is COc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O.
What is the InChIKey of 3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is GLPFTNJYCDPWND-DQEYMECFSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-24(15-28-17-27-19-9-8-18(13-26)12-21(19)28)10-5-11-25(14-24)16-29(23(30)32-25)20-6-3-4-7-22(20)31-2/h3-4,6-9,12,17H,5,10-11,14-16H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(2-methoxyphenyl)-7-methyl-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, 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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71474188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).