[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone

C20H22N4O2 — CID 72897843

IUPAC[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22N4O2/c25-15-3-1-2-14(10-15)16-12-24(20(26)17-11-21-6-7-22-17)18-13-4-8-23(9-5-13)19(16)18/h1-3,6-7,10-11,13,16,18-19,25H,4-5,8-9,12H2/t16-,18+,19+/m0/s1
InChIKeyVGPOUBAKZSBEAE-QXAKKESOSA-N
MW350.42 g/mol
LogP1.88
Rot. Bonds2

About [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone

[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone (PubChem CID 72897843) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
PubChem CID72897843
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22N4O2/c25-15-3-1-2-14(10-15)16-12-24(20(26)17-11-21-6-7-22-17)18-13-4-8-23(9-5-13)19(16)18/h1-3,6-7,10-11,13,16,18-19,25H,4-5,8-9,12H2/t16-,18+,19+/m0/s1
InChIKeyVGPOUBAKZSBEAE-QXAKKESOSA-N
XLogP1.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone (CID 72897843) is [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is VGPOUBAKZSBEAE-QXAKKESOSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-15-3-1-2-14(10-15)16-12-24(20(26)17-11-21-6-7-22-17)18-13-4-8-23(9-5-13)19(16)18/h1-3,6-7,10-11,13,16,18-19,25H,4-5,8-9,12H2/t16-,18+,19+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone?
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 350.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 72897843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).