tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C42H41Cl2FN6O5S — CID 171404695

About tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 171404695) has the molecular formula C42H41Cl2FN6O5S and a molecular weight of 831.80 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 171404695
• Molecular Formula: C42H41Cl2FN6O5S
• Molecular Weight: 831.80 g/mol
• Exact Mass: 830.22
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: COC(=O)N1C[C@@H](Oc2ccccn2)C[C@@H]1c1cc2c(SC)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C42H41Cl2FN6O5S/c1-42(2,3)56-41(53)49-20-23-17-31(49)37(23)51-30(29-18-24(21-50(29)40(52)54-4)55-32-13-6-7-15-47-32)19-27-38(51)26-16-22(10-9-14-46)33(25-11-8-12-28(43)34(25)44)35(45)36(26)48-39(27)57-5/h6-8,11-13,15-16,19,23-24,29,31,37H,9-10,17-18,20-21H2,1-5H3/t23-,24+,29-,31-,37+/m1/s1
• InChIKey: OLVLKEAXPJOZLL-GXBOUDJISA-N
• XLogP: 10.02
• TPSA: 122.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.80
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 171404695) is tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COC(=O)N1C[C@@H](Oc2ccccn2)C[C@@H]1c1cc2c(SC)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is OLVLKEAXPJOZLL-GXBOUDJISA-N. The full InChI is InChI=1S/C42H41Cl2FN6O5S/c1-42(2,3)56-41(53)49-20-23-17-31(49)37(23)51-30(29-18-24(21-50(29)40(52)54-4)55-32-13-6-7-15-47-32)19-27-38(51)26-16-22(10-9-14-46)33(25-11-8-12-28(43)34(25)44)35(45)36(26)48-39(27)57-5/h6-8,11-13,15-16,19,23-24,29,31,37H,9-10,17-18,20-21H2,1-5H3/t23-,24+,29-,31-,37+/m1/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 831.80 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 171404695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).