1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one

C26H30N6O3 — CID 53300780

IUPAC1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
SMILESCC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O3/c1-26(25-27-28-29-32(25)21-7-8-22-23(17-21)35-16-15-34-22)12-9-24(33)31(26)20-10-13-30(14-11-20)18-19-5-3-2-4-6-19/h2-8,17,20H,9-16,18H2,1H3
InChIKeyLLNICAVVERZYOG-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.94
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one

1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one (PubChem CID 53300780) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
PubChem CID53300780
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
SMILESCC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O3/c1-26(25-27-28-29-32(25)21-7-8-22-23(17-21)35-16-15-34-22)12-9-24(33)31(26)20-10-13-30(14-11-20)18-19-5-3-2-4-6-19/h2-8,17,20H,9-16,18H2,1H3
InChIKeyLLNICAVVERZYOG-UHFFFAOYSA-N
XLogP2.94
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one (CID 53300780) is 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one is CC1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one?
The InChIKey is LLNICAVVERZYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-26(25-27-28-29-32(25)21-7-8-22-23(17-21)35-16-15-34-22)12-9-24(33)31(26)20-10-13-30(14-11-20)18-19-5-3-2-4-6-19/h2-8,17,20H,9-16,18H2,1H3.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one?
1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one has a molecular weight of 474.57 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 53300780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).