4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one

C21H25N3O4 — CID 8547582

About 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one

4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 8547582) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one
• PubChem CID: 8547582
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one
• SMILES: Cc1cc(C(=O)CN2CCNC(=O)C2)c(C)n1C[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H25N3O4/c1-14-9-17(18(25)11-23-8-7-22-21(26)12-23)15(2)24(14)10-16-13-27-19-5-3-4-6-20(19)28-16/h3-6,9,16H,7-8,10-13H2,1-2H3,(H,22,26)/t16-/m0/s1
• InChIKey: INGVTMMSWXUASL-INIZCTEOSA-N
• XLogP: 1.56
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one?

The IUPAC name of 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one (CID 8547582) is 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one.

What is the SMILES notation for 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one?

The canonical SMILES for 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one is Cc1cc(C(=O)CN2CCNC(=O)C2)c(C)n1C[C@H]1COc2ccccc2O1.

What is the InChIKey of 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one?

The InChIKey is INGVTMMSWXUASL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-9-17(18(25)11-23-8-7-22-21(26)12-23)15(2)24(14)10-16-13-27-19-5-3-4-6-20(19)28-16/h3-6,9,16H,7-8,10-13H2,1-2H3,(H,22,26)/t16-/m0/s1.

What are the key properties of 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one?

4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 8547582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).