[1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate

C26H31N3O4 — CID 175108424

About [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate

[1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate (PubChem CID 175108424) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate
• PubChem CID: 175108424
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)OC(C)(C)Cc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)ccc1C(C)(C)C
• InChI: InChI=1S/C26H31N3O4/c1-25(2,3)20-12-11-17(13-16(20)14-26(4,5)33-24(32)27-6)29-23(31)19-15-28-21-10-8-7-9-18(21)22(19)30/h7-13,15H,14H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)
• InChIKey: OTJFDOGBWGDZAT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate?

The IUPAC name of [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate (CID 175108424) is [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate.

What is the SMILES notation for [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate?

The canonical SMILES for [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate is CNC(=O)OC(C)(C)Cc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)ccc1C(C)(C)C.

What is the InChIKey of [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate?

The InChIKey is OTJFDOGBWGDZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-25(2,3)20-12-11-17(13-16(20)14-26(4,5)33-24(32)27-6)29-23(31)19-15-28-21-10-8-7-9-18(21)22(19)30/h7-13,15H,14H2,1-6H3,(H,27,32)(H,28,30)(H,29,31).

What are the key properties of [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate?

[1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate has a molecular weight of 449.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-tert-butyl-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 175108424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).