4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid

C32H38N2O5Si — CID 175041664

About 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid (PubChem CID 175041664) has the molecular formula C32H38N2O5Si and a molecular weight of 558.75 g/mol. Its IUPAC name is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid
• PubChem CID: 175041664
• Molecular Formula: C32H38N2O5Si
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc(C(=O)O)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C32H38N2O5Si/c1-32(2,3)40(4,5)39-28(20-33-19-22-11-13-24(14-12-22)31(36)37)25-15-17-27(30-26(25)16-18-29(35)34-30)38-21-23-9-7-6-8-10-23/h6-18,28,33H,19-21H2,1-5H3,(H,34,35)(H,36,37)/t28-/m0/s1
• InChIKey: IMRRASFGDGVGQH-NDEPHWFRSA-N
• XLogP: 6.66
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid (CID 175041664) is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc(C(=O)O)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid?

The InChIKey is IMRRASFGDGVGQH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N2O5Si/c1-32(2,3)40(4,5)39-28(20-33-19-22-11-13-24(14-12-22)31(36)37)25-15-17-27(30-26(25)16-18-29(35)34-30)38-21-23-9-7-6-8-10-23/h6-18,28,33H,19-21H2,1-5H3,(H,34,35)(H,36,37)/t28-/m0/s1.

What are the key properties of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid?

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid has a molecular weight of 558.75 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 175041664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).