(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane

C24H40N4O3 — CID 161260302

About (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane (PubChem CID 161260302) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane.

Molecular Properties

• Compound Name: (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane
• PubChem CID: 161260302
• Molecular Formula: C24H40N4O3
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.31
• IUPAC Name: (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane
• SMILES: C.CCCCCCC1=CN([C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)NN1
• InChI: InChI=1S/C23H36N4O3.CH4/c1-2-3-4-5-8-19-16-27(25-24-19)20(17-26-11-6-7-12-26)23(28)18-9-10-21-22(15-18)30-14-13-29-21;/h9-10,15-16,20,23-25,28H,2-8,11-14,17H2,1H3;1H4/t20-,23-;/m1./s1
• InChIKey: VCLQRCWGRHNQCM-KFWGXXPESA-N
• XLogP: 3.73
• TPSA: 69.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane (CID 161260302) is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane.

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

The canonical SMILES for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane is C.CCCCCCC1=CN([C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)NN1.

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

The InChIKey is VCLQRCWGRHNQCM-KFWGXXPESA-N. The full InChI is InChI=1S/C23H36N4O3.CH4/c1-2-3-4-5-8-19-16-27(25-24-19)20(17-26-11-6-7-12-26)23(28)18-9-10-21-22(15-18)30-14-13-29-21;/h9-10,15-16,20,23-25,28H,2-8,11-14,17H2,1H3;1H4/t20-,23-;/m1./s1.

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

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane has a molecular weight of 432.61 g/mol, XLogP of 3.73, 10 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-hexyl-1,2-dihydrotriazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol;methane is sourced from PubChem (CID 161260302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).