tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

C22H25BrFIN6O3S — CID 157249506

About tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 157249506) has the molecular formula C22H25BrFIN6O3S and a molecular weight of 679.35 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
• PubChem CID: 157249506
• Molecular Formula: C22H25BrFIN6O3S
• Molecular Weight: 679.35 g/mol
• Exact Mass: 677.99
• IUPAC Name: tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
• SMILES: CSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC(N)=O)C1
• InChI: InChI=1S/C22H25BrFIN6O3S/c1-22(2,3)34-21(33)30-6-5-10(7-11(30)8-14(26)32)31-19-12-9-13(25)15(23)16(24)17(12)27-20(35-4)18(19)28-29-31/h9-11H,5-8H2,1-4H3,(H2,26,32)/t10-,11-/m0/s1
• InChIKey: AWEFSZHDYYFJDD-QWRGUYRKSA-N
• XLogP: 5.02
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.35
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 157249506) is tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(I)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC(N)=O)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?

The InChIKey is AWEFSZHDYYFJDD-QWRGUYRKSA-N. The full InChI is InChI=1S/C22H25BrFIN6O3S/c1-22(2,3)34-21(33)30-6-5-10(7-11(30)8-14(26)32)31-19-12-9-13(25)15(23)16(24)17(12)27-20(35-4)18(19)28-29-31/h9-11H,5-8H2,1-4H3,(H2,26,32)/t10-,11-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?

tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 679.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-(2-amino-2-oxoethyl)-4-(7-bromo-6-fluoro-8-iodo-4-methylsulfanyltriazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 157249506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).