[2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H48Cl2N6O11S — CID 145379333

About [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 145379333) has the molecular formula C43H48Cl2N6O11S and a molecular weight of 927.86 g/mol. Its IUPAC name is [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 145379333
• Molecular Formula: C43H48Cl2N6O11S
• Molecular Weight: 927.86 g/mol
• Exact Mass: 926.25
• IUPAC Name: [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C#CC1C=C(Cl)Cl)C(C)(C)C)COc1cccc(-c2nc3ccc4c(c3[nH]c2=O)OCO4)c1
• InChI: InChI=1S/C43H48Cl2N6O11S/c1-40(2,3)34(37(54)51-18-8-11-28(51)35(52)49-43(15-14-25(43)20-30(44)45)38(55)50-63(57,58)42(6)16-17-42)48-39(56)60-22-41(4,5)21-59-26-10-7-9-24(19-26)31-36(53)47-32-27(46-31)12-13-29-33(32)62-23-61-29/h7,9-10,12-13,19-20,25,28,34H,8,11,16-18,21-23H2,1-6H3,(H,47,53)(H,48,56)(H,49,52)(H,50,55)/t25?,28-,34+,43+/m0/s1
• InChIKey: BWKVHGCNVAJZNC-KRMJICRTSA-N
• XLogP: 4.66
• TPSA: 224.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.86
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 145379333) is [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C#CC1C=C(Cl)Cl)C(C)(C)C)COc1cccc(-c2nc3ccc4c(c3[nH]c2=O)OCO4)c1.

What is the InChIKey of [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BWKVHGCNVAJZNC-KRMJICRTSA-N. The full InChI is InChI=1S/C43H48Cl2N6O11S/c1-40(2,3)34(37(54)51-18-8-11-28(51)35(52)49-43(15-14-25(43)20-30(44)45)38(55)50-63(57,58)42(6)16-17-42)48-39(56)60-22-41(4,5)21-59-26-10-7-9-24(19-26)31-36(53)47-32-27(46-31)12-13-29-33(32)62-23-61-29/h7,9-10,12-13,19-20,25,28,34H,8,11,16-18,21-23H2,1-6H3,(H,47,53)(H,48,56)(H,49,52)(H,50,55)/t25?,28-,34+,43+/m0/s1.

What are the key properties of [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 927.86 g/mol, XLogP of 4.66, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-3-[3-(8-oxo-9H-[1,3]dioxolo[4,5-f]quinoxalin-7-yl)phenoxy]propyl] N-[(2S)-1-[(2S)-2-[[(1S)-4-(2,2-dichloroethenyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-yn-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145379333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).