6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile

C17H17N5 — CID 129347841

IUPAC6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CCCN3c4ccccc4C[C@H]3C2)n1
InChIInChI=1S/C17H17N5/c18-9-14-10-19-11-17(20-14)21-6-3-7-22-15(12-21)8-13-4-1-2-5-16(13)22/h1-2,4-5,10-11,15H,3,6-8,12H2/t15-/m0/s1
InChIKeyFVVXRAOHSJUOAH-HNNXBMFYSA-N
MW291.36 g/mol
LogP1.99
Rot. Bonds1

About 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile

6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile (PubChem CID 129347841) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile
PubChem CID129347841
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CCCN3c4ccccc4C[C@H]3C2)n1
InChIInChI=1S/C17H17N5/c18-9-14-10-19-11-17(20-14)21-6-3-7-22-15(12-21)8-13-4-1-2-5-16(13)22/h1-2,4-5,10-11,15H,3,6-8,12H2/t15-/m0/s1
InChIKeyFVVXRAOHSJUOAH-HNNXBMFYSA-N
XLogP1.99
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(5-fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 128849899
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
6-piperazin-1-ylpyrazine-2-carbonitrile
CID 90674675
6-(2-cyclobutylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 126828174
1-(6-cyanopyrazin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 132776180
N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indole-2-carboxamide
CID 154758829
N-[[1-(6-cyanopyrazin-2-yl)-2,3-dihydroindol-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 154760719
(10aS)-2-(5-fluoropyrimidin-2-yl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole
CID 175747980
6-[3-(4-hydroxyphenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57335045
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbonitrile
CID 78995478
(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 67496074
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447

Frequently Asked Questions

What is the IUPAC name of 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile (CID 129347841) is 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile is N#Cc1cncc(N2CCCN3c4ccccc4C[C@H]3C2)n1.
What is the InChIKey of 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile?
The InChIKey is FVVXRAOHSJUOAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5/c18-9-14-10-19-11-17(20-14)21-6-3-7-22-15(12-21)8-13-4-1-2-5-16(13)22/h1-2,4-5,10-11,15H,3,6-8,12H2/t15-/m0/s1.
What are the key properties of 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile?
6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile has a molecular weight of 291.36 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(11aS)-1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 129347841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).