N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C27H29BrN8O2 — CID 11444574

About N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11444574) has the molecular formula C27H29BrN8O2 and a molecular weight of 577.49 g/mol. Its IUPAC name is N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 11444574
• Molecular Formula: C27H29BrN8O2
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc(Br)[nH]2)cc2cn[nH]c12
• InChI: InChI=1S/C27H29BrN8O2/c1-16-10-17(11-19-13-30-34-24(16)19)12-22(25-29-14-23(28)33-25)32-26(37)35-8-6-20(7-9-35)36-15-18-4-2-3-5-21(18)31-27(36)38/h2-5,10-11,13-14,20,22H,6-9,12,15H2,1H3,(H,29,33)(H,30,34)(H,31,38)(H,32,37)
• InChIKey: HILFOKSSVAIZEL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 122.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11444574) is N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

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

The canonical SMILES for N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc(Br)[nH]2)cc2cn[nH]c12.

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

The InChIKey is HILFOKSSVAIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN8O2/c1-16-10-17(11-19-13-30-34-24(16)19)12-22(25-29-14-23(28)33-25)32-26(37)35-8-6-20(7-9-35)36-15-18-4-2-3-5-21(18)31-27(36)38/h2-5,10-11,13-14,20,22H,6-9,12,15H2,1H3,(H,29,33)(H,30,34)(H,31,38)(H,32,37).

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

N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 577.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).