tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate

C26H27BrN4O3 — CID 90182434

About tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 90182434) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
• PubChem CID: 90182434
• Molecular Formula: C26H27BrN4O3
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.13
• IUPAC Name: tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)C1
• InChI: InChI=1S/C26H27BrN4O3/c1-26(2,3)34-25(33)30-12-4-5-17(15-30)16-6-9-19(10-7-16)31-23-20-13-18(27)8-11-21(20)28-14-22(23)29-24(31)32/h6-11,13-14,17H,4-5,12,15H2,1-3H3,(H,29,32)
• InChIKey: SGRDAGHNLPMFJU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate (CID 90182434) is tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)C1.

What is the InChIKey of tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?

The InChIKey is SGRDAGHNLPMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-26(2,3)34-25(33)30-12-4-5-17(15-30)16-6-9-19(10-7-16)31-23-20-13-18(27)8-11-21(20)28-14-22(23)29-24(31)32/h6-11,13-14,17H,4-5,12,15H2,1-3H3,(H,29,32).

What are the key properties of tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?

tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 523.43 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90182434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).