6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline

C28H33N7O2 — CID 645535

IUPAC6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline
SMILESCCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33N7O2/c1-4-28(2,3)35-27(30-31-32-35)26(22-8-9-23-21(17-22)6-5-11-29-23)34-14-12-33(13-15-34)18-20-7-10-24-25(16-20)37-19-36-24/h5-11,16-17,26H,4,12-15,18-19H2,1-3H3
InChIKeySXGVPWBSDOQTOM-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.00
Rot. Bonds7

About 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline

6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline (PubChem CID 645535) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline
PubChem CID645535
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline
SMILESCCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33N7O2/c1-4-28(2,3)35-27(30-31-32-35)26(22-8-9-23-21(17-22)6-5-11-29-23)34-14-12-33(13-15-34)18-20-7-10-24-25(16-20)37-19-36-24/h5-11,16-17,26H,4,12-15,18-19H2,1-3H3
InChIKeySXGVPWBSDOQTOM-UHFFFAOYSA-N
XLogP4.00
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline (CID 645535) is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline is CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline?
The InChIKey is SXGVPWBSDOQTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-4-28(2,3)35-27(30-31-32-35)26(22-8-9-23-21(17-22)6-5-11-29-23)34-14-12-33(13-15-34)18-20-7-10-24-25(16-20)37-19-36-24/h5-11,16-17,26H,4,12-15,18-19H2,1-3H3.
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline?
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline has a molecular weight of 499.62 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]quinoline is sourced from PubChem (CID 645535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).