[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

C22H29N6O2+ — CID 7224024

IUPAC[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC(C)C[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N6O2/c1-17(2)15-19(21-23-24-25-28(21)16-18-7-4-3-5-8-18)26-10-12-27(13-11-26)22(29)20-9-6-14-30-20/h3-9,14,17,19H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyJJPGBMWUDLNOQC-LJQANCHMSA-O
MW409.51 g/mol
LogP1.44
Rot. Bonds7

About [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 7224024) has the molecular formula C22H29N6O2+ and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID7224024
Molecular FormulaC22H29N6O2+
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC(C)C[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H28N6O2/c1-17(2)15-19(21-23-24-25-28(21)16-18-7-4-3-5-8-18)26-10-12-27(13-11-26)22(29)20-9-6-14-30-20/h3-9,14,17,19H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyJJPGBMWUDLNOQC-LJQANCHMSA-O
XLogP1.44
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

furan-2-yl-[4-[(1R)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium-1-yl]methanone
CID 7384289
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazin-4-ium-1-yl]methanone
CID 6986222
[4-[(1S)-1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1445983
[4-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209704
furan-2-yl-[4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 7391750
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7383929
[4-[(1S)-1-(1-benzyltetrazol-5-yl)pentyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7396290
[4-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209833
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazin-1-yl]methanone
CID 1448633
[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209780
furan-2-yl-[4-[(1S)-3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]methanone
CID 7391736

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 7224024) is [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is CC(C)C[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is JJPGBMWUDLNOQC-LJQANCHMSA-O. The full InChI is InChI=1S/C22H28N6O2/c1-17(2)15-19(21-23-24-25-28(21)16-18-7-4-3-5-8-18)26-10-12-27(13-11-26)22(29)20-9-6-14-30-20/h3-9,14,17,19H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 409.51 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7224024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).