3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

C34H43FN4O3 — CID 143968997

About 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 143968997) has the molecular formula C34H43FN4O3 and a molecular weight of 574.74 g/mol. Its IUPAC name is 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
• PubChem CID: 143968997
• Molecular Formula: C34H43FN4O3
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.33
• IUPAC Name: 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
• SMILES: C=CC(c1cn(CC(C)(C)CO)c(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc12)N1CCC(C)(N)CC1
• InChI: InChI=1S/C34H43FN4O3/c1-6-30(38-13-11-34(5,36)12-14-38)28-18-39(19-33(3,4)20-40)32(42)25-10-7-22(15-27(25)28)26-16-23(17-29(35)21(26)2)31(41)37-24-8-9-24/h6-7,10,15-18,24,30,40H,1,8-9,11-14,19-20,36H2,2-5H3,(H,37,41)
• InChIKey: QBTDZZFPWXKCCW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The IUPAC name of 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 143968997) is 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

What is the SMILES notation for 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The canonical SMILES for 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is C=CC(c1cn(CC(C)(C)CO)c(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc12)N1CCC(C)(N)CC1.

What is the InChIKey of 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The InChIKey is QBTDZZFPWXKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O3/c1-6-30(38-13-11-34(5,36)12-14-38)28-18-39(19-33(3,4)20-40)32(42)25-10-7-22(15-27(25)28)26-16-23(17-29(35)21(26)2)31(41)37-24-8-9-24/h6-7,10,15-18,24,30,40H,1,8-9,11-14,19-20,36H2,2-5H3,(H,37,41).

What are the key properties of 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 574.74 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 143968997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).