1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

C22H28N4O2 — CID 59465180

IUPAC1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
SMILESc1cc(N2CCN(CCN3CCCC3)CC2)ncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O2/c1-2-8-24(7-1)9-10-25-11-13-26(14-12-25)22-6-4-19(16-23-22)18-3-5-20-21(15-18)28-17-27-20/h3-6,15-16H,1-2,7-14,17H2
InChIKeyLJTISRZZFKCAHV-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.70
Rot. Bonds5

About 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine (PubChem CID 59465180) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
PubChem CID59465180
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
SMILESc1cc(N2CCN(CCN3CCCC3)CC2)ncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O2/c1-2-8-24(7-1)9-10-25-11-13-26(14-12-25)22-6-4-19(16-23-22)18-3-5-20-21(15-18)28-17-27-20/h3-6,15-16H,1-2,7-14,17H2
InChIKeyLJTISRZZFKCAHV-UHFFFAOYSA-N
XLogP2.70
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine (CID 59465180) is 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine is c1cc(N2CCN(CCN3CCCC3)CC2)ncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The InChIKey is LJTISRZZFKCAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-8-24(7-1)9-10-25-11-13-26(14-12-25)22-6-4-19(16-23-22)18-3-5-20-21(15-18)28-17-27-20/h3-6,15-16H,1-2,7-14,17H2.
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine has a molecular weight of 380.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine is sourced from PubChem (CID 59465180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).