8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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

C42H48FN5O2 — CID 170082983

About 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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 170082983) has the molecular formula C42H48FN5O2 and a molecular weight of 673.88 g/mol. Its IUPAC name is 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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: 170082983
• Molecular Formula: C42H48FN5O2
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.38
• IUPAC Name: 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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)cc3c2n1C1[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C42H48FN5O2/c1-23-19-31-39(38(43)36(23)30-12-6-10-26-9-5-11-29(22-44)37(26)30)45-42(50-24(2)33-13-7-17-46(33)4)32-21-35(34-14-8-18-47(34)25(3)49)48(41(31)32)40-27-15-16-28(40)20-27/h6,10,12,19,21,24,27-29,33-34,40H,5,7-9,11,13-18,20H2,1-4H3/t24-,27-,28+,29?,33-,34+,40?/m0/s1
• InChIKey: HDLUKLQWPHGILD-ALUMBDQMSA-N
• XLogP: 8.76
• TPSA: 74.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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 170082983) is 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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)cc3c2n1C1[C@@H]2CC[C@H]1C2.

What is the InChIKey of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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 HDLUKLQWPHGILD-ALUMBDQMSA-N. The full InChI is InChI=1S/C42H48FN5O2/c1-23-19-31-39(38(43)36(23)30-12-6-10-26-9-5-11-29(22-44)37(26)30)45-42(50-24(2)33-13-7-17-46(33)4)32-21-35(34-14-8-18-47(34)25(3)49)48(41(31)32)40-27-15-16-28(40)20-27/h6,10,12,19,21,24,27-29,33-34,40H,5,7-9,11,13-18,20H2,1-4H3/t24-,27-,28+,29?,33-,34+,40?/m0/s1.

What are the key properties of 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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,4S)-5-bicyclo[2.1.1]hexanyl]-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 673.88 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4S)-5-bicyclo[2.1.1]hexanyl]-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 170082983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).