5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C39H47N3O3Si — CID 150786194

About 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 150786194) has the molecular formula C39H47N3O3Si and a molecular weight of 633.91 g/mol. Its IUPAC name is 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• PubChem CID: 150786194
• Molecular Formula: C39H47N3O3Si
• Molecular Weight: 633.91 g/mol
• Exact Mass: 633.34
• IUPAC Name: 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccccc1CCc1ccc(N)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H47N3O3Si/c1-39(2,3)46(4,5)45-36(26-41-25-31-14-10-9-13-30(31)18-15-28-16-19-32(40)20-17-28)33-21-23-35(38-34(33)22-24-37(43)42-38)44-27-29-11-7-6-8-12-29/h6-14,16-17,19-24,36,41H,15,18,25-27,40H2,1-5H3,(H,42,43)/t36-/m0/s1
• InChIKey: KCXBKRRLJITYFG-BHVANESWSA-N
• XLogP: 8.33
• TPSA: 89.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 150786194) is 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccccc1CCc1ccc(N)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The InChIKey is KCXBKRRLJITYFG-BHVANESWSA-N. The full InChI is InChI=1S/C39H47N3O3Si/c1-39(2,3)46(4,5)45-36(26-41-25-31-14-10-9-13-30(31)18-15-28-16-19-32(40)20-17-28)33-21-23-35(38-34(33)22-24-37(43)42-38)44-27-29-11-7-6-8-12-29/h6-14,16-17,19-24,36,41H,15,18,25-27,40H2,1-5H3,(H,42,43)/t36-/m0/s1.

What are the key properties of 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 633.91 g/mol, XLogP of 8.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 150786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).