1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium

C22H35N6O+ — CID 7383798

IUPAC1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O/c1-17(2)16-21(22-23-24-25-28(22)19-6-4-5-7-19)27-14-12-26(13-15-27)18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyOYPPFTULZQIQBQ-OAQYLSRUSA-O
MW399.56 g/mol
LogP2.29
Rot. Bonds7

About 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7383798) has the molecular formula C22H35N6O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7383798
Molecular FormulaC22H35N6O+
Molecular Weight399.56 g/mol
Exact Mass399.29
IUPAC Name1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O/c1-17(2)16-21(22-23-24-25-28(22)19-6-4-5-7-19)27-14-12-26(13-15-27)18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyOYPPFTULZQIQBQ-OAQYLSRUSA-O
XLogP2.29
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7383704
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
1-[1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 3208679
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 1443256
1-[1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 3208545
1-[1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazine
CID 3208700
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7383565
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7383798) is 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium is COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C3CCCC3)CC2)cc1.
What is the InChIKey of 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is OYPPFTULZQIQBQ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H34N6O/c1-17(2)16-21(22-23-24-25-28(22)19-6-4-5-7-19)27-14-12-26(13-15-27)18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 399.56 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7383798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).