(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

C25H29N5O2 — CID 110197799

IUPAC(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2ccccc2)C1
InChIInChI=1S/C25H29N5O2/c31-21-13-22(29(16-21)15-18-4-2-1-3-5-18)25-27-26-24-17-28(9-10-30(24)25)14-19-6-7-23-20(12-19)8-11-32-23/h1-7,12,21-22,31H,8-11,13-17H2/t21-,22+/m1/s1
InChIKeyAFWWUSSPBWISPZ-YADHBBJMSA-N
MW431.54 g/mol
LogP2.54
Rot. Bonds5

About (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (PubChem CID 110197799) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
PubChem CID110197799
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2ccccc2)C1
InChIInChI=1S/C25H29N5O2/c31-21-13-22(29(16-21)15-18-4-2-1-3-5-18)25-27-26-24-17-28(9-10-30(24)25)14-19-6-7-23-20(12-19)8-11-32-23/h1-7,12,21-22,31H,8-11,13-17H2/t21-,22+/m1/s1
InChIKeyAFWWUSSPBWISPZ-YADHBBJMSA-N
XLogP2.54
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (CID 110197799) is (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The InChIKey is AFWWUSSPBWISPZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N5O2/c31-21-13-22(29(16-21)15-18-4-2-1-3-5-18)25-27-26-24-17-28(9-10-30(24)25)14-19-6-7-23-20(12-19)8-11-32-23/h1-7,12,21-22,31H,8-11,13-17H2/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol has a molecular weight of 431.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 110197799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).