(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol

C25H32N4O3 — CID 59530759

About (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 59530759) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol
• PubChem CID: 59530759
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol
• SMILES: O[C@H](c1ccc2c(c1)OCCO2)[C@@H](CN1CCCC1)N1C=C(CCc2ccccc2)NN1
• InChI: InChI=1S/C25H32N4O3/c30-25(20-9-11-23-24(16-20)32-15-14-31-23)22(18-28-12-4-5-13-28)29-17-21(26-27-29)10-8-19-6-2-1-3-7-19/h1-3,6-7,9,11,16-17,22,25-27,30H,4-5,8,10,12-15,18H2/t22-,25-/m1/s1
• InChIKey: LYOCGSATAHXUPP-RCZVLFRGSA-N
• XLogP: 2.75
• TPSA: 69.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol?

The IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol (CID 59530759) is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol.

What is the SMILES notation for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol?

The canonical SMILES for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol is O[C@H](c1ccc2c(c1)OCCO2)[C@@H](CN1CCCC1)N1C=C(CCc2ccccc2)NN1.

What is the InChIKey of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol?

The InChIKey is LYOCGSATAHXUPP-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-25(20-9-11-23-24(16-20)32-15-14-31-23)22(18-28-12-4-5-13-28)29-17-21(26-27-29)10-8-19-6-2-1-3-7-19/h1-3,6-7,9,11,16-17,22,25-27,30H,4-5,8,10,12-15,18H2/t22-,25-/m1/s1.

What are the key properties of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol?

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 436.56 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-phenylethyl)-1,2-dihydrotriazol-3-yl]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 59530759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).