4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

C23H26N4O4 — CID 9406687

About 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9406687) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
• PubChem CID: 9406687
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
• SMILES: C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C23H26N4O4/c1-16(23(29)27-14-22(28)24-18-4-2-3-5-19(18)27)26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)31-15-30-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,28)/t16-/m0/s1
• InChIKey: PJGAQCHDIYARGA-INIZCTEOSA-N
• XLogP: 1.91
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The IUPAC name of 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 9406687) is 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.

What is the SMILES notation for 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The canonical SMILES for 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The InChIKey is PJGAQCHDIYARGA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16(23(29)27-14-22(28)24-18-4-2-3-5-19(18)27)26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)31-15-30-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,28)/t16-/m0/s1.

What are the key properties of 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?

4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9406687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).