tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

C25H29BrCl2FN5O4 — CID 176778073

About tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 176778073) has the molecular formula C25H29BrCl2FN5O4 and a molecular weight of 633.35 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 176778073
• Molecular Formula: C25H29BrCl2FN5O4
• Molecular Weight: 633.35 g/mol
• Exact Mass: 631.08
• IUPAC Name: tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@@H]1C[C@@H](n2nnc3c(Cl)nc4c(F)c(Br)c(Cl)cc4c32)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29BrCl2FN5O4/c1-24(2,3)37-16(35)10-13-9-12(7-8-33(13)23(36)38-25(4,5)6)34-21-14-11-15(27)17(26)18(29)19(14)30-22(28)20(21)31-32-34/h11-13H,7-10H2,1-6H3/t12-,13-/m0/s1
• InChIKey: WSDVLWKZSPRPSV-STQMWFEESA-N
• XLogP: 6.86
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.35
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (CID 176778073) is tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)C[C@@H]1C[C@@H](n2nnc3c(Cl)nc4c(F)c(Br)c(Cl)cc4c32)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is WSDVLWKZSPRPSV-STQMWFEESA-N. The full InChI is InChI=1S/C25H29BrCl2FN5O4/c1-24(2,3)37-16(35)10-13-9-12(7-8-33(13)23(36)38-25(4,5)6)34-21-14-11-15(27)17(26)18(29)19(14)30-22(28)20(21)31-32-34/h11-13H,7-10H2,1-6H3/t12-,13-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 633.35 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 176778073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).