3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

C31H39FN4O3 — CID 67391017

About 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 67391017) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
• PubChem CID: 67391017
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(CN3CCC[C@H](N)C3)c2c1
• InChI: InChI=1S/C31H39FN4O3/c1-19-26(12-21(13-28(19)32)29(38)34-24-7-8-24)20-6-9-25-27(11-20)22(14-35-10-4-5-23(33)16-35)15-36(30(25)39)17-31(2,3)18-37/h6,9,11-13,15,23-24,37H,4-5,7-8,10,14,16-18,33H2,1-3H3,(H,34,38)/t23-/m0/s1
• InChIKey: QZOKWMDRDKTZSW-QHCPKHFHSA-N
• XLogP: 3.95
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The IUPAC name of 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 67391017) is 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

What is the SMILES notation for 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The canonical SMILES for 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO)cc(CN3CCC[C@H](N)C3)c2c1.

What is the InChIKey of 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

The InChIKey is QZOKWMDRDKTZSW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-19-26(12-21(13-28(19)32)29(38)34-24-7-8-24)20-6-9-25-27(11-20)22(14-35-10-4-5-23(33)16-35)15-36(30(25)39)17-31(2,3)18-37/h6,9,11-13,15,23-24,37H,4-5,7-8,10,14,16-18,33H2,1-3H3,(H,34,38)/t23-/m0/s1.

What are the key properties of 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?

3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 534.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 67391017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).