(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C33H38BrFN6O4 — CID 174219931

About (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174219931) has the molecular formula C33H38BrFN6O4 and a molecular weight of 681.61 g/mol. Its IUPAC name is (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• PubChem CID: 174219931
• Molecular Formula: C33H38BrFN6O4
• Molecular Weight: 681.61 g/mol
• Exact Mass: 680.21
• IUPAC Name: (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• SMILES: CC(=O)N1CCCC1c1cc2c(O[C@@H](C)C3CCCN3C)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
• InChI: InChI=1S/C33H38BrFN6O4/c1-17(23-8-5-11-38(23)3)45-32-22-15-25(24-9-6-12-39(24)18(2)42)41(30-20-14-26(30)40(16-20)33(43)44)31(22)21-13-19(7-4-10-36)27(34)28(35)29(21)37-32/h13,15,17,20,23-24,26,30H,4-9,11-12,14,16H2,1-3H3,(H,43,44)/t17-,20+,23?,24?,26+,30-/m0/s1
• InChIKey: RGKDJSDDXJAXRW-VYYVVWLRSA-N
• XLogP: 6.02
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The IUPAC name of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174219931) is (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The canonical SMILES for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CC(=O)N1CCCC1c1cc2c(O[C@@H](C)C3CCCN3C)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.

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

The InChIKey is RGKDJSDDXJAXRW-VYYVVWLRSA-N. The full InChI is InChI=1S/C33H38BrFN6O4/c1-17(23-8-5-11-38(23)3)45-32-22-15-25(24-9-6-12-39(24)18(2)42)41(30-20-14-26(30)40(16-20)33(43)44)31(22)21-13-19(7-4-10-36)27(34)28(35)29(21)37-32/h13,15,17,20,23-24,26,30H,4-9,11-12,14,16H2,1-3H3,(H,43,44)/t17-,20+,23?,24?,26+,30-/m0/s1.

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

(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 681.61 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174219931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).