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

C25H28N6O3 — CID 126498818

IUPAC3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cnc(CN2CC3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C25H28N6O3/c1-3-33-22-12-27-19(11-28-22)13-30-16-25(34-23(30)32)8-4-7-24(2,14-25)15-31-17-29-20-6-5-18(10-26)9-21(20)31/h5-6,9,11-12,17H,3-4,7-8,13-16H2,1-2H3/t24-,25?/m0/s1
InChIKeyMCDPFHRPNAZHBY-SKCDSABHSA-N
MW460.54 g/mol
LogP4.07
Rot. Bonds6

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

3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 126498818) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID126498818
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCOc1cnc(CN2CC3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIInChI=1S/C25H28N6O3/c1-3-33-22-12-27-19(11-28-22)13-30-16-25(34-23(30)32)8-4-7-24(2,14-25)15-31-17-29-20-6-5-18(10-26)9-21(20)31/h5-6,9,11-12,17H,3-4,7-8,13-16H2,1-2H3/t24-,25?/m0/s1
InChIKeyMCDPFHRPNAZHBY-SKCDSABHSA-N
XLogP4.07
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 126498818) is 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CCOc1cnc(CN2CC3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1.
What is the InChIKey of 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is MCDPFHRPNAZHBY-SKCDSABHSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-33-22-12-27-19(11-28-22)13-30-16-25(34-23(30)32)8-4-7-24(2,14-25)15-31-17-29-20-6-5-18(10-26)9-21(20)31/h5-6,9,11-12,17H,3-4,7-8,13-16H2,1-2H3/t24-,25?/m0/s1.
What are the key properties of 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-3-[(5-ethoxypyrazin-2-yl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 126498818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).