1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine

C23H24N4O3 — CID 10294647

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
SMILESc1cc(OCc2ccncc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C23H24N4O3/c1-2-22(25-23(3-1)28-16-18-6-8-24-9-7-18)27-12-10-26(11-13-27)15-19-4-5-20-21(14-19)30-17-29-20/h1-9,14H,10-13,15-17H2
InChIKeyKRRCSDYVUFLWAG-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine (PubChem CID 10294647) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
PubChem CID10294647
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
SMILESc1cc(OCc2ccncc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C23H24N4O3/c1-2-22(25-23(3-1)28-16-18-6-8-24-9-7-18)27-12-10-26(11-13-27)15-19-4-5-20-21(14-19)30-17-29-20/h1-9,14H,10-13,15-17H2
InChIKeyKRRCSDYVUFLWAG-UHFFFAOYSA-N
XLogP3.11
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine (CID 10294647) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine is c1cc(OCc2ccncc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine?
The InChIKey is KRRCSDYVUFLWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-22(25-23(3-1)28-16-18-6-8-24-9-7-18)27-12-10-26(11-13-27)15-19-4-5-20-21(14-19)30-17-29-20/h1-9,14H,10-13,15-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine has a molecular weight of 404.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine is sourced from PubChem (CID 10294647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).