N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide

C30H36FN3O5S — CID 59285281

About N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 59285281) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide
• PubChem CID: 59285281
• Molecular Formula: C30H36FN3O5S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(S(=O)(=O)C3CCNCC3)c2c1
• InChI: InChI=1S/C30H36FN3O5S/c1-18-24(13-20(14-26(18)31)28(36)33-21-5-6-21)19-4-7-23-25(12-19)27(40(38,39)22-8-10-32-11-9-22)15-34(29(23)37)16-30(2,3)17-35/h4,7,12-15,21-22,32,35H,5-6,8-11,16-17H2,1-3H3,(H,33,36)
• InChIKey: YKMKHVGAJCLUBE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide (CID 59285281) is N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(S(=O)(=O)C3CCNCC3)c2c1.

What is the InChIKey of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide?

The InChIKey is YKMKHVGAJCLUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-18-24(13-20(14-26(18)31)28(36)33-21-5-6-21)19-4-7-23-25(12-19)27(40(38,39)22-8-10-32-11-9-22)15-34(29(23)37)16-30(2,3)17-35/h4,7,12-15,21-22,32,35H,5-6,8-11,16-17H2,1-3H3,(H,33,36).

What are the key properties of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide?

N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 569.70 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 59285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).