2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone

C22H26N6O3 — CID 8559294

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C22H26N6O3/c1-15-9-18(16(2)28(15)22-23-13-24-25-22)19(29)12-27-7-5-26(6-8-27)11-17-3-4-20-21(10-17)31-14-30-20/h3-4,9-10,13H,5-8,11-12,14H2,1-2H3,(H,23,24,25)
InChIKeyOKCGNVCFJVTMHK-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone (PubChem CID 8559294) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
PubChem CID8559294
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C22H26N6O3/c1-15-9-18(16(2)28(15)22-23-13-24-25-22)19(29)12-27-7-5-26(6-8-27)11-17-3-4-20-21(10-17)31-14-30-20/h3-4,9-10,13H,5-8,11-12,14H2,1-2H3,(H,23,24,25)
InChIKeyOKCGNVCFJVTMHK-UHFFFAOYSA-N
XLogP1.94
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 8559210
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
CID 17417230
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 42002200
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17499832
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone (CID 8559294) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone?
The InChIKey is OKCGNVCFJVTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-15-9-18(16(2)28(15)22-23-13-24-25-22)19(29)12-27-7-5-26(6-8-27)11-17-3-4-20-21(10-17)31-14-30-20/h3-4,9-10,13H,5-8,11-12,14H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 8559294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).