[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C29H29BrN6O3 — CID 11786642

About [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11786642) has the molecular formula C29H29BrN6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11786642
• Molecular Formula: C29H29BrN6O3
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.15
• IUPAC Name: [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
• InChI: InChI=1S/C29H29BrN6O3/c1-18-13-19(14-21-16-31-34-27(18)21)15-25(24-7-4-8-26(30)32-24)39-29(38)35-11-9-22(10-12-35)36-17-20-5-2-3-6-23(20)33-28(36)37/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,34)(H,33,37)
• InChIKey: CPXKATNSXAJTHU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11786642) is [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12.

What is the InChIKey of [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is CPXKATNSXAJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O3/c1-18-13-19(14-21-16-31-34-27(18)21)15-25(24-7-4-8-26(30)32-24)39-29(38)35-11-9-22(10-12-35)36-17-20-5-2-3-6-23(20)33-28(36)37/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,34)(H,33,37).

What are the key properties of [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 589.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11786642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).