tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C38H46BrFN8O4 — CID 171404667

About tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 171404667) has the molecular formula C38H46BrFN8O4 and a molecular weight of 777.74 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 171404667
• Molecular Formula: C38H46BrFN8O4
• Molecular Weight: 777.74 g/mol
• Exact Mass: 776.28
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: C[C@H](Oc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1C(=O)N(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2)[C@@H]1CCCN1C
• InChI: InChI=1S/C38H46BrFN8O4/c1-20(26-12-10-14-45(26)7)51-35-24-17-27(25-18-42-46(8)34(25)36(49)44(5)6)48(32-22-16-28(32)47(19-22)37(50)52-38(2,3)4)33(24)23-15-21(11-9-13-41)29(39)30(40)31(23)43-35/h15,17-18,20,22,26,28,32H,9-12,14,16,19H2,1-8H3/t20-,22+,26-,28+,32-/m0/s1
• InChIKey: SBXVBMKFMSRYRR-QVNFBMTASA-N
• XLogP: 6.69
• TPSA: 121.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.74
LogP ≤ 5	6.69
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-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 171404667) is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[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-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is C[C@H](Oc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1C(=O)N(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is SBXVBMKFMSRYRR-QVNFBMTASA-N. The full InChI is InChI=1S/C38H46BrFN8O4/c1-20(26-12-10-14-45(26)7)51-35-24-17-27(25-18-42-46(8)34(25)36(49)44(5)6)48(32-22-16-28(32)47(19-22)37(50)52-38(2,3)4)33(24)23-15-21(11-9-13-41)29(39)30(40)31(23)43-35/h15,17-18,20,22,26,28,32H,9-12,14,16,19H2,1-8H3/t20-,22+,26-,28+,32-/m0/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 777.74 g/mol, XLogP of 6.69, 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-[7-bromo-8-(2-cyanoethyl)-2-[5-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 171404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).