3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile

C22H24N6O2 — CID 162634131

IUPAC3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1
InChIInChI=1S/C22H24N6O2/c23-10-17-21(26-7-6-24-17)28-12-18(29)22(14-28)16(11-27-9-8-25-19(30)13-27)20(22)15-4-2-1-3-5-15/h1-7,16,18,20,29H,8-9,11-14H2,(H,25,30)/t16-,18-,20-,22-/m1/s1
InChIKeyAIJALICRXPUTIB-QWJIHBKKSA-N
MW404.47 g/mol
LogP0.36
Rot. Bonds4

About 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile

3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile (PubChem CID 162634131) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile
PubChem CID162634131
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1
InChIInChI=1S/C22H24N6O2/c23-10-17-21(26-7-6-24-17)28-12-18(29)22(14-28)16(11-27-9-8-25-19(30)13-27)20(22)15-4-2-1-3-5-15/h1-7,16,18,20,29H,8-9,11-14H2,(H,25,30)/t16-,18-,20-,22-/m1/s1
InChIKeyAIJALICRXPUTIB-QWJIHBKKSA-N
XLogP0.36
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile (CID 162634131) is 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCNC(=O)C1)[C@H]2c1ccccc1.
What is the InChIKey of 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile?
The InChIKey is AIJALICRXPUTIB-QWJIHBKKSA-N. The full InChI is InChI=1S/C22H24N6O2/c23-10-17-21(26-7-6-24-17)28-12-18(29)22(14-28)16(11-27-9-8-25-19(30)13-27)20(22)15-4-2-1-3-5-15/h1-7,16,18,20,29H,8-9,11-14H2,(H,25,30)/t16-,18-,20-,22-/m1/s1.
What are the key properties of 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile?
3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R,4S)-4-hydroxy-1-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-6-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 162634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).