1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C23H38N4O4 — CID 140684728

About 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684728) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• PubChem CID: 140684728
• Molecular Formula: C23H38N4O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.29
• IUPAC Name: 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1C2CCC(C3CNN(CC4(CO)COC4)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C23H38N4O4/c1-15-9-26(22(30)17-3-4-17)21-7-18(5-6-20(21)27(15)16(2)29)19-8-24-25(10-19)11-23(12-28)13-31-14-23/h15,17-21,24,28H,3-14H2,1-2H3/t15-,18?,19?,20?,21?/m0/s1
• InChIKey: XMXXPDBQPQZYNJ-GSEWJITGSA-N
• XLogP: 0.46
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684728) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CNN(CC4(CO)COC4)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The InChIKey is XMXXPDBQPQZYNJ-GSEWJITGSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-15-9-26(22(30)17-3-4-17)21-7-18(5-6-20(21)27(15)16(2)29)19-8-24-25(10-19)11-23(12-28)13-31-14-23/h15,17-21,24,28H,3-14H2,1-2H3/t15-,18?,19?,20?,21?/m0/s1.

What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 434.58 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).