tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate

C33H35BrN2O4 — CID 142451274

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate (PubChem CID 142451274) has the molecular formula C33H35BrN2O4 and a molecular weight of 603.56 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
• PubChem CID: 142451274
• Molecular Formula: C33H35BrN2O4
• Molecular Weight: 603.56 g/mol
• Exact Mass: 602.18
• IUPAC Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
• SMILES: COc1ccccc1C(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H35BrN2O4/c1-21-29(24-18-23(34)16-17-26(24)36-30(21)22-12-8-7-9-13-22)31(38)35-20-33(5,19-28(37)40-32(2,3)4)25-14-10-11-15-27(25)39-6/h7-18H,19-20H2,1-6H3,(H,35,38)
• InChIKey: OGZOVXBBMPZXPY-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?

The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate (CID 142451274) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate.

What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?

The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate is COc1ccccc1C(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?

The InChIKey is OGZOVXBBMPZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrN2O4/c1-21-29(24-18-23(34)16-17-26(24)36-30(21)22-12-8-7-9-13-22)31(38)35-20-33(5,19-28(37)40-32(2,3)4)25-14-10-11-15-27(25)39-6/h7-18H,19-20H2,1-6H3,(H,35,38).

What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate has a molecular weight of 603.56 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 142451274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).