4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile

C32H36FN5O3 — CID 156637722

About 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile

4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 156637722) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile
• PubChem CID: 156637722
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile
• SMILES: CCOc1cc([C@H](C)N2CCc3c(cc(CCN4CC(O)C[C@@H]4C)cc3-c3ccc(F)nc3C)C2=O)ncc1C#N
• InChI: InChI=1S/C32H36FN5O3/c1-5-41-30-15-29(35-17-23(30)16-34)21(4)38-11-9-26-27(25-6-7-31(33)36-20(25)3)13-22(14-28(26)32(38)40)8-10-37-18-24(39)12-19(37)2/h6-7,13-15,17,19,21,24,39H,5,8-12,18H2,1-4H3/t19-,21-,24?/m0/s1
• InChIKey: CSCSZKAWNWVQIW-GGGSXUAESA-N
• XLogP: 4.62
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile?

The IUPAC name of 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile (CID 156637722) is 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile is CCOc1cc([C@H](C)N2CCc3c(cc(CCN4CC(O)C[C@@H]4C)cc3-c3ccc(F)nc3C)C2=O)ncc1C#N.

What is the InChIKey of 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile?

The InChIKey is CSCSZKAWNWVQIW-GGGSXUAESA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-5-41-30-15-29(35-17-23(30)16-34)21(4)38-11-9-26-27(25-6-7-31(33)36-20(25)3)13-22(14-28(26)32(38)40)8-10-37-18-24(39)12-19(37)2/h6-7,13-15,17,19,21,24,39H,5,8-12,18H2,1-4H3/t19-,21-,24?/m0/s1.

What are the key properties of 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile?

4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 557.67 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156637722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).