N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide

C26H33N3O4 — CID 90667454

About N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide

N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide (PubChem CID 90667454) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
• PubChem CID: 90667454
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
• SMILES: CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C
• InChI: InChI=1S/C26H33N3O4/c1-18-16-23(27-25(31)12-8-3-4-9-13-26(32)28-33)22-17-21(20-10-6-5-7-11-20)14-15-24(22)29(18)19(2)30/h5-7,10-11,14-15,17-18,23,33H,3-4,8-9,12-13,16H2,1-2H3,(H,27,31)(H,28,32)/t18-,23+/m0/s1
• InChIKey: YTZHQPHGROTYTO-FDDCHVKYSA-N
• XLogP: 4.50
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide (CID 90667454) is N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide is CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C.

What is the InChIKey of N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide?

The InChIKey is YTZHQPHGROTYTO-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-18-16-23(27-25(31)12-8-3-4-9-13-26(32)28-33)22-17-21(20-10-6-5-7-11-20)14-15-24(22)29(18)19(2)30/h5-7,10-11,14-15,17-18,23,33H,3-4,8-9,12-13,16H2,1-2H3,(H,27,31)(H,28,32)/t18-,23+/m0/s1.

What are the key properties of N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide?

N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide has a molecular weight of 451.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 90667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).