1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium

C20H31N6O2+ — CID 7388727

About 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium

1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7388727) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
• PubChem CID: 7388727
• Molecular Formula: C20H31N6O2+
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.25
• IUPAC Name: 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
• SMILES: CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C20H30N6O2/c1-3-17(20-21-22-23-26(20)15-16-7-6-14-28-16)24-10-12-25(13-11-24)18-8-4-5-9-19(18)27-2/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/p+1/t16-,17-/m0/s1
• InChIKey: SNIWFKYCOAVPOW-IRXDYDNUSA-O
• XLogP: 0.72
• TPSA: 69.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?

The IUPAC name of 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium (CID 7388727) is 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium.

What is the SMILES notation for 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?

The canonical SMILES for 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium is CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?

The InChIKey is SNIWFKYCOAVPOW-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H30N6O2/c1-3-17(20-21-22-23-26(20)15-16-7-6-14-28-16)24-10-12-25(13-11-24)18-8-4-5-9-19(18)27-2/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/p+1/t16-,17-/m0/s1.

What are the key properties of 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?

1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium has a molecular weight of 387.51 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7388727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).