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

C20H31N6O2+ — CID 7388741

IUPAC1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-19(20-21-22-23-26(20)15-18-5-4-14-28-18)25-12-10-24(11-13-25)16-6-8-17(27-2)9-7-16/h6-9,18-19H,3-5,10-15H2,1-2H3/p+1/t18-,19+/m0/s1
InChIKeyNTQRXOQNIIEAOS-RBUKOAKNSA-O
MW387.51 g/mol
LogP0.72
Rot. Bonds7

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

1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7388741) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
PubChem CID7388741
Molecular FormulaC20H31N6O2+
Molecular Weight387.51 g/mol
Exact Mass387.25
IUPAC Name1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-19(20-21-22-23-26(20)15-18-5-4-14-28-18)25-12-10-24(11-13-25)16-6-8-17(27-2)9-7-16/h6-9,18-19H,3-5,10-15H2,1-2H3/p+1/t18-,19+/m0/s1
InChIKeyNTQRXOQNIIEAOS-RBUKOAKNSA-O
XLogP0.72
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7388917
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388727
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388733
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209594
1-cyclohexyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391790
1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209614
1-(4-methoxyphenyl)-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209523
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388779
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium (CID 7388741) is 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium is CC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?
The InChIKey is NTQRXOQNIIEAOS-RBUKOAKNSA-O. The full InChI is InChI=1S/C20H30N6O2/c1-3-19(20-21-22-23-26(20)15-18-5-4-14-28-18)25-12-10-24(11-13-25)16-6-8-17(27-2)9-7-16/h6-9,18-19H,3-5,10-15H2,1-2H3/p+1/t18-,19+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium?
1-(4-methoxyphenyl)-4-[(1R)-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-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7388741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).