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

C25H41N3O5S — CID 140685017

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140685017) has the molecular formula C25H41N3O5S and a molecular weight of 495.69 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• PubChem CID: 140685017
• Molecular Formula: C25H41N3O5S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.28
• IUPAC Name: 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• SMILES: COC1CCC(C2CCC3C(C2)N(C(=O)C2CC2)C[C@H](C)N3C(C)=O)CC1N1CCCS1(=O)=O
• InChI: InChI=1S/C25H41N3O5S/c1-16-15-26(25(30)18-5-6-18)22-13-19(7-9-21(22)28(16)17(2)29)20-8-10-24(33-3)23(14-20)27-11-4-12-34(27,31)32/h16,18-24H,4-15H2,1-3H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1
• InChIKey: BHUGNEZDTHLYIP-RHJYHWIXSA-N
• XLogP: 2.23
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140685017) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-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-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is COC1CCC(C2CCC3C(C2)N(C(=O)C2CC2)C[C@H](C)N3C(C)=O)CC1N1CCCS1(=O)=O.

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

The InChIKey is BHUGNEZDTHLYIP-RHJYHWIXSA-N. The full InChI is InChI=1S/C25H41N3O5S/c1-16-15-26(25(30)18-5-6-18)22-13-19(7-9-21(22)28(16)17(2)29)20-8-10-24(33-3)23(14-20)27-11-4-12-34(27,31)32/h16,18-24H,4-15H2,1-3H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1.

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 495.69 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140685017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).