8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C41H47FN6O2 — CID 168894400

About 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 168894400) has the molecular formula C41H47FN6O2 and a molecular weight of 674.87 g/mol. Its IUPAC name is 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
• PubChem CID: 168894400
• Molecular Formula: C41H47FN6O2
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.37
• IUPAC Name: 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
• SMILES: CC(=O)N1CCC[C@@H]1c1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C(C#N)CCC5)c(C)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C41H47FN6O2/c1-22-17-29-38(37(42)35(22)28-12-6-10-25-9-5-11-26(20-43)36(25)28)45-41(50-23(2)32-13-7-15-46(32)4)30-19-34(33-14-8-16-47(33)24(3)49)48(40(29)30)39-27-18-31(39)44-21-27/h6,10,12,17,19,23,26-27,31-33,39,44H,5,7-9,11,13-16,18,21H2,1-4H3/t23-,26?,27+,31+,32-,33+,39-/m0/s1
• InChIKey: VZXCNOTWLNIMTQ-FBRRYJDQSA-N
• XLogP: 7.33
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?

The IUPAC name of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 168894400) is 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

What is the SMILES notation for 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?

The canonical SMILES for 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is CC(=O)N1CCC[C@@H]1c1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C(C#N)CCC5)c(C)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2.

What is the InChIKey of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?

The InChIKey is VZXCNOTWLNIMTQ-FBRRYJDQSA-N. The full InChI is InChI=1S/C41H47FN6O2/c1-22-17-29-38(37(42)35(22)28-12-6-10-25-9-5-11-26(20-43)36(25)28)45-41(50-23(2)32-13-7-15-46(32)4)30-19-34(33-14-8-16-47(33)24(3)49)48(40(29)30)39-27-18-31(39)44-21-27/h6,10,12,17,19,23,26-27,31-33,39,44H,5,7-9,11,13-16,18,21H2,1-4H3/t23-,26?,27+,31+,32-,33+,39-/m0/s1.

What are the key properties of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?

8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 674.87 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 168894400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).