1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone

C23H25N5O3 — CID 9450405

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone (PubChem CID 9450405) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
• PubChem CID: 9450405
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
• SMILES: CCc1ccc(-c2nnn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1
• InChI: InChI=1S/C23H25N5O3/c1-2-16-5-7-17(8-6-16)23-24-26-28(25-23)15-22(29)27-11-3-4-19(27)18-9-10-20-21(14-18)31-13-12-30-20/h5-10,14,19H,2-4,11-13,15H2,1H3/t19-/m0/s1
• InChIKey: KPQPALGJPAEOSW-IBGZPJMESA-N
• XLogP: 3.04
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone?

The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone (CID 9450405) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone is CCc1ccc(-c2nnn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1.

What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone?

The InChIKey is KPQPALGJPAEOSW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3/c1-2-16-5-7-17(8-6-16)23-24-26-28(25-23)15-22(29)27-11-3-4-19(27)18-9-10-20-21(14-18)31-13-12-30-20/h5-10,14,19H,2-4,11-13,15H2,1H3/t19-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone?

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 419.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 9450405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).