2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide

C29H41N3O2 — CID 93005842

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide (PubChem CID 93005842) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide
• PubChem CID: 93005842
• Molecular Formula: C29H41N3O2
• Molecular Weight: 463.67 g/mol
• Exact Mass: 463.32
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide
• SMILES: CC(C)CNC(=O)c1cc(NC(=O)C[C@@H](C)CC(C)(C)C)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C29H41N3O2/c1-20(2)18-30-28(34)25-16-24(31-27(33)15-21(3)17-29(4,5)6)11-12-26(25)32-14-13-22-9-7-8-10-23(22)19-32/h7-12,16,20-21H,13-15,17-19H2,1-6H3,(H,30,34)(H,31,33)/t21-/m1/s1
• InChIKey: YFRLEOOTQCNWJL-OAQYLSRUSA-N
• XLogP: 6.04
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide (CID 93005842) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide is CC(C)CNC(=O)c1cc(NC(=O)C[C@@H](C)CC(C)(C)C)ccc1N1CCc2ccccc2C1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide?

The InChIKey is YFRLEOOTQCNWJL-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-20(2)18-30-28(34)25-16-24(31-27(33)15-21(3)17-29(4,5)6)11-12-26(25)32-14-13-22-9-7-8-10-23(22)19-32/h7-12,16,20-21H,13-15,17-19H2,1-6H3,(H,30,34)(H,31,33)/t21-/m1/s1.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide has a molecular weight of 463.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide is sourced from PubChem (CID 93005842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).