1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H36N2O2Si — CID 131745647

About 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 131745647) has the molecular formula C25H36N2O2Si and a molecular weight of 424.66 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 131745647
• Molecular Formula: C25H36N2O2Si
• Molecular Weight: 424.66 g/mol
• Exact Mass: 424.25
• IUPAC Name: 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H36N2O2Si/c1-18-23(17-29-30(6,7)25(3,4)5)27(19(2)28)22-16-12-11-15-21(22)24(18)26-20-13-9-8-10-14-20/h8-16,18,23-24,26H,17H2,1-7H3/t18-,23-,24+/m0/s1
• InChIKey: IKVUOCJWFUBDCC-GKVQRAMASA-N
• XLogP: 6.23
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 131745647) is 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is IKVUOCJWFUBDCC-GKVQRAMASA-N. The full InChI is InChI=1S/C25H36N2O2Si/c1-18-23(17-29-30(6,7)25(3,4)5)27(19(2)28)22-16-12-11-15-21(22)24(18)26-20-13-9-8-10-14-20/h8-16,18,23-24,26H,17H2,1-7H3/t18-,23-,24+/m0/s1.

What are the key properties of 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 424.66 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 131745647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).