1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C25H30N4O3 — CID 146340763

About 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 146340763) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 146340763
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3cccc(N4CCCN4)c3)cc2N(C(=O)C2CCCO2)C[C@@H]1C
• InChI: InChI=1S/C25H30N4O3/c1-17-16-27(25(31)24-8-4-13-32-24)23-15-20(9-10-22(23)29(17)18(2)30)19-6-3-7-21(14-19)28-12-5-11-26-28/h3,6-7,9-10,14-15,17,24,26H,4-5,8,11-13,16H2,1-2H3/t17-,24?/m0/s1
• InChIKey: RLCJVGLSHGHBGP-KEJDIYNNSA-N
• XLogP: 3.34
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 146340763) is 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(N4CCCN4)c3)cc2N(C(=O)C2CCCO2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is RLCJVGLSHGHBGP-KEJDIYNNSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-16-27(25(31)24-8-4-13-32-24)23-15-20(9-10-22(23)29(17)18(2)30)19-6-3-7-21(14-19)28-12-5-11-26-28/h3,6-7,9-10,14-15,17,24,26H,4-5,8,11-13,16H2,1-2H3/t17-,24?/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 434.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 146340763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).