N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C24H22ClN3O2 — CID 87830961

About N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 87830961) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
• PubChem CID: 87830961
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
• SMILES: CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccnc2Cl)c2ccccc21
• InChI: InChI=1S/C24H22ClN3O2/c1-16-15-22(28(17(2)29)18-9-4-3-5-10-18)19-11-6-7-13-21(19)27(16)24(30)20-12-8-14-26-23(20)25/h3-14,16,22H,15H2,1-2H3/t16-,22+/m0/s1
• InChIKey: KCVWVDDNIVAPRT-KSFYIVLOSA-N
• XLogP: 5.27
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The IUPAC name of N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 87830961) is N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

What is the SMILES notation for N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The canonical SMILES for N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccnc2Cl)c2ccccc21.

What is the InChIKey of N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The InChIKey is KCVWVDDNIVAPRT-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-16-15-22(28(17(2)29)18-9-4-3-5-10-18)19-11-6-7-13-21(19)27(16)24(30)20-12-8-14-26-23(20)25/h3-14,16,22H,15H2,1-2H3/t16-,22+/m0/s1.

What are the key properties of N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 419.91 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-1-(2-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 87830961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).