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

C23H39N5O4S — CID 140684694

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684694) has the molecular formula C23H39N5O4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• PubChem CID: 140684694
• Molecular Formula: C23H39N5O4S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.27
• IUPAC Name: 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1C2CCC(C3CNN(CCN4CCCS4(=O)=O)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C23H39N5O4S/c1-16-14-27(23(30)18-4-5-18)22-12-19(6-7-21(22)28(16)17(2)29)20-13-24-25(15-20)9-10-26-8-3-11-33(26,31)32/h16,18-22,24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?/m0/s1
• InChIKey: VAVQFDPFQCMTKA-FGMIYAIPSA-N
• XLogP: 0.48
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684694) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CNN(CCN4CCCS4(=O)=O)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.

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

The InChIKey is VAVQFDPFQCMTKA-FGMIYAIPSA-N. The full InChI is InChI=1S/C23H39N5O4S/c1-16-14-27(23(30)18-4-5-18)22-12-19(6-7-21(22)28(16)17(2)29)20-13-24-25(15-20)9-10-26-8-3-11-33(26,31)32/h16,18-22,24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?/m0/s1.

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 481.66 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).