3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C27H27N5O3 — CID 71135589

IUPAC3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccc(CN2C[C@@]3(CCC[C@](CC#N)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C27H27N5O3/c1-34-22-6-3-20(4-7-22)15-31-18-27(35-25(31)33)10-2-9-26(16-27,11-12-28)17-32-19-30-23-8-5-21(14-29)13-24(23)32/h3-8,13,19H,2,9-11,15-18H2,1H3/t26-,27+/m1/s1
InChIKeyZSBMWFGWPSAHSJ-SXOMAYOGSA-N
MW469.55 g/mol
LogP4.78
Rot. Bonds6

About 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71135589) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71135589
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCOc1ccc(CN2C[C@@]3(CCC[C@](CC#N)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIInChI=1S/C27H27N5O3/c1-34-22-6-3-20(4-7-22)15-31-18-27(35-25(31)33)10-2-9-26(16-27,11-12-28)17-32-19-30-23-8-5-21(14-29)13-24(23)32/h3-8,13,19H,2,9-11,15-18H2,1H3/t26-,27+/m1/s1
InChIKeyZSBMWFGWPSAHSJ-SXOMAYOGSA-N
XLogP4.78
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71135589) is 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is COc1ccc(CN2C[C@@]3(CCC[C@](CC#N)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1.
What is the InChIKey of 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is ZSBMWFGWPSAHSJ-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-34-22-6-3-20(4-7-22)15-31-18-27(35-25(31)33)10-2-9-26(16-27,11-12-28)17-32-19-30-23-8-5-21(14-29)13-24(23)32/h3-8,13,19H,2,9-11,15-18H2,1H3/t26-,27+/m1/s1.
What are the key properties of 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7R)-7-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71135589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).