[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C22H24N4O4 — CID 90512943

IUPAC[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H24N4O4/c27-21(17-1-2-19-20(11-17)30-15-29-19)26-13-18(14-26)22(28)25-9-7-24(8-10-25)12-16-3-5-23-6-4-16/h1-6,11,18H,7-10,12-15H2
InChIKeyIYBWTWCBIOZZGY-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.23
Rot. Bonds4

About [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 90512943) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID90512943
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H24N4O4/c27-21(17-1-2-19-20(11-17)30-15-29-19)26-13-18(14-26)22(28)25-9-7-24(8-10-25)12-16-3-5-23-6-4-16/h1-6,11,18H,7-10,12-15H2
InChIKeyIYBWTWCBIOZZGY-UHFFFAOYSA-N
XLogP1.23
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226574
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 90512722
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70783080
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 90512943) is [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is IYBWTWCBIOZZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21(17-1-2-19-20(11-17)30-15-29-19)26-13-18(14-26)22(28)25-9-7-24(8-10-25)12-16-3-5-23-6-4-16/h1-6,11,18H,7-10,12-15H2.
What are the key properties of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90512943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).