2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline

C20H26N4 — CID 70707913

IUPAC2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(c1cnc3ccccc3n1)C2
InChIInChI=1S/C20H26N4/c1-15(2)9-10-23-12-16-7-8-17(23)14-24(13-16)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyBEWRLJDMGKTJHO-IAGOWNOFSA-N
MW322.46 g/mol
LogP3.50
Rot. Bonds3

About 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline

2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline (PubChem CID 70707913) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline.

Molecular Properties

Compound Name2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
PubChem CID70707913
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(c1cnc3ccccc3n1)C2
InChIInChI=1S/C20H26N4/c1-15(2)9-10-23-12-16-7-8-17(23)14-24(13-16)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyBEWRLJDMGKTJHO-IAGOWNOFSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]quinoxaline
CID 146041854
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoxaline
CID 98763151
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
CID 70735010
(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70759176
1-(1-quinoxalin-2-ylazetidin-3-yl)pyrazole-4-carbonitrile
CID 126900803
2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]quinoxaline
CID 126947471
(2S)-1-[(2S)-2-methyl-4-quinoxalin-2-ylpiperazin-1-yl]propan-2-ol
CID 98763653
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 70759013
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
CID 114042518

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline?
The IUPAC name of 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline (CID 70707913) is 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline.
What is the SMILES notation for 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline?
The canonical SMILES for 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(c1cnc3ccccc3n1)C2.
What is the InChIKey of 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline?
The InChIKey is BEWRLJDMGKTJHO-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H26N4/c1-15(2)9-10-23-12-16-7-8-17(23)14-24(13-16)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline?
2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline has a molecular weight of 322.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline is sourced from PubChem (CID 70707913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).