(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

C22H26N4O2 — CID 72894827

IUPAC(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1cnc(C)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C22H26N4O2/c1-13-10-23-14(2)22(24-13)26-11-17(16-3-4-18-19(9-16)28-12-27-18)21-20(26)15-5-7-25(21)8-6-15/h3-4,9-10,15,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1
InChIKeyIRRRUZBAAQESIQ-IOMROCGXSA-N
MW378.48 g/mol
LogP2.89
Rot. Bonds2

About (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72894827) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72894827
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCc1cnc(C)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C22H26N4O2/c1-13-10-23-14(2)22(24-13)26-11-17(16-3-4-18-19(9-16)28-12-27-18)21-20(26)15-5-7-25(21)8-6-15/h3-4,9-10,15,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1
InChIKeyIRRRUZBAAQESIQ-IOMROCGXSA-N
XLogP2.89
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane with MolForge

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Related Compounds

(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72935090
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136754
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133133903
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
5-[[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56884290
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133115741
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133138494
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
CID 72846330
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133122620
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72894827) is (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is Cc1cnc(C)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is IRRRUZBAAQESIQ-IOMROCGXSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-10-23-14(2)22(24-13)26-11-17(16-3-4-18-19(9-16)28-12-27-18)21-20(26)15-5-7-25(21)8-6-15/h3-4,9-10,15,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 378.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72894827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).