N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

C31H39FN4O5S — CID 143969001

About N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 143969001) has the molecular formula C31H39FN4O5S and a molecular weight of 598.74 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
• PubChem CID: 143969001
• Molecular Formula: C31H39FN4O5S
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
• SMILES: C=S(=O)(c1cn(CC(C)(C)CO)c(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc12)N1CCNC(CO)C1
• InChI: InChI=1S/C31H39FN4O5S/c1-19-25(12-21(13-27(19)32)29(39)34-22-6-7-22)20-5-8-24-26(11-20)28(15-35(30(24)40)17-31(2,3)18-38)42(4,41)36-10-9-33-23(14-36)16-37/h5,8,11-13,15,22-23,33,37-38H,4,6-7,9-10,14,16-18H2,1-3H3,(H,34,39)
• InChIKey: NHOYWBZCEGNDJP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 123.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (CID 143969001) is N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is C=S(=O)(c1cn(CC(C)(C)CO)c(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc12)N1CCNC(CO)C1.

What is the InChIKey of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?

The InChIKey is NHOYWBZCEGNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O5S/c1-19-25(12-21(13-27(19)32)29(39)34-22-6-7-22)20-5-8-24-26(11-20)28(15-35(30(24)40)17-31(2,3)18-38)42(4,41)36-10-9-33-23(14-36)16-37/h5,8,11-13,15,22-23,33,37-38H,4,6-7,9-10,14,16-18H2,1-3H3,(H,34,39).

What are the key properties of N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?

N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 598.74 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 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)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 143969001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).