4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

C28H33N7 — CID 51360451

IUPAC4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCCCCn1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H33N7/c1-2-3-18-35-28(30-31-32-35)27(25-15-16-29-26-14-8-7-13-24(25)26)34-21-19-33(20-22-34)17-9-12-23-10-5-4-6-11-23/h4-16,27H,2-3,17-22H2,1H3/b12-9+
InChIKeyDEBNFTBKJBTKQG-FMIVXFBMSA-N
MW467.62 g/mol
LogP4.44
Rot. Bonds9

About 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (PubChem CID 51360451) has the molecular formula C28H33N7 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
PubChem CID51360451
Molecular FormulaC28H33N7
Molecular Weight467.62 g/mol
Exact Mass467.28
IUPAC Name4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCCCCn1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H33N7/c1-2-3-18-35-28(30-31-32-35)27(25-15-16-29-26-14-8-7-13-24(25)26)34-21-19-33(20-22-34)17-9-12-23-10-5-4-6-11-23/h4-16,27H,2-3,17-22H2,1H3/b12-9+
InChIKeyDEBNFTBKJBTKQG-FMIVXFBMSA-N
XLogP4.44
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (CID 51360451) is 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is CCCCn1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is DEBNFTBKJBTKQG-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H33N7/c1-2-3-18-35-28(30-31-32-35)27(25-15-16-29-26-14-8-7-13-24(25)26)34-21-19-33(20-22-34)17-9-12-23-10-5-4-6-11-23/h4-16,27H,2-3,17-22H2,1H3/b12-9+.
What are the key properties of 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 467.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 51360451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).