methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate

C25H26BrN5O6 — CID 68707497

About methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate

methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate (PubChem CID 68707497) has the molecular formula C25H26BrN5O6 and a molecular weight of 572.42 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
• PubChem CID: 68707497
• Molecular Formula: C25H26BrN5O6
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.11
• IUPAC Name: methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
• SMILES: COC(=O)C(Cc1cc(Br)c2[nH]c(=O)oc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C25H26BrN5O6/c1-36-22(32)19(11-14-10-17(26)21-20(12-14)37-25(35)29-21)28-23(33)30-8-6-16(7-9-30)31-13-15-4-2-3-5-18(15)27-24(31)34/h2-5,10,12,16,19H,6-9,11,13H2,1H3,(H,27,34)(H,28,33)(H,29,35)
• InChIKey: GDBBTVMRLGRAGU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 136.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate (CID 68707497) is methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate is COC(=O)C(Cc1cc(Br)c2[nH]c(=O)oc2c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The InChIKey is GDBBTVMRLGRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O6/c1-36-22(32)19(11-14-10-17(26)21-20(12-14)37-25(35)29-21)28-23(33)30-8-6-16(7-9-30)31-13-15-4-2-3-5-18(15)27-24(31)34/h2-5,10,12,16,19H,6-9,11,13H2,1H3,(H,27,34)(H,28,33)(H,29,35).

What are the key properties of methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate has a molecular weight of 572.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 68707497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).