5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C36H47ClN2O3Si — CID 68616953

About 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 68616953) has the molecular formula C36H47ClN2O3Si and a molecular weight of 619.32 g/mol. Its IUPAC name is 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• PubChem CID: 68616953
• Molecular Formula: C36H47ClN2O3Si
• Molecular Weight: 619.32 g/mol
• Exact Mass: 618.30
• IUPAC Name: 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• SMILES: CCCC[C@H](Cl)N(Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C36H47ClN2O3Si/c1-7-8-19-33(37)39(24-27-15-11-9-12-16-27)25-32(42-43(5,6)36(2,3)4)29-20-22-31(35-30(29)21-23-34(40)38-35)41-26-28-17-13-10-14-18-28/h9-18,20-23,32-33H,7-8,19,24-26H2,1-6H3,(H,38,40)/t32-,33+/m0/s1
• InChIKey: ZBKUQFNYXJNZDM-JHOUSYSJSA-N
• XLogP: 9.43
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.32
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 68616953) is 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CCCC[C@H](Cl)N(Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The InChIKey is ZBKUQFNYXJNZDM-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H47ClN2O3Si/c1-7-8-19-33(37)39(24-27-15-11-9-12-16-27)25-32(42-43(5,6)36(2,3)4)29-20-22-31(35-30(29)21-23-34(40)38-35)41-26-28-17-13-10-14-18-28/h9-18,20-23,32-33H,7-8,19,24-26H2,1-6H3,(H,38,40)/t32-,33+/m0/s1.

What are the key properties of 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 619.32 g/mol, XLogP of 9.43, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 68616953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).