tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate

C23H36N4O5Si — CID 87214854

About tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate

tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate (PubChem CID 87214854) has the molecular formula C23H36N4O5Si and a molecular weight of 476.65 g/mol. Its IUPAC name is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate
• PubChem CID: 87214854
• Molecular Formula: C23H36N4O5Si
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.25
• IUPAC Name: tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCNc1c([N+](=O)[O-])cnc2ccccc12)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H36N4O5Si/c1-22(2,3)31-21(28)26(32-33(7,8)23(4,5)6)15-11-14-24-20-17-12-9-10-13-18(17)25-16-19(20)27(29)30/h9-10,12-13,16H,11,14-15H2,1-8H3,(H,24,25)
• InChIKey: XBEBHQDCIZIAQA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate (CID 87214854) is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNc1c([N+](=O)[O-])cnc2ccccc12)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate?

The InChIKey is XBEBHQDCIZIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5Si/c1-22(2,3)31-21(28)26(32-33(7,8)23(4,5)6)15-11-14-24-20-17-12-9-10-13-18(17)25-16-19(20)27(29)30/h9-10,12-13,16H,11,14-15H2,1-8H3,(H,24,25).

What are the key properties of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate?

tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate has a molecular weight of 476.65 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 87214854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).