2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid

C33H33N7O4 — CID 67838065

About 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid

2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid (PubChem CID 67838065) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
• PubChem CID: 67838065
• Molecular Formula: C33H33N7O4
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
• SMILES: CCCCc1nc2ccc(C3ON4CCCC4C3C(=O)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H33N7O4/c1-2-3-10-28-34-26-16-15-22(30-29(33(42)43)27-9-6-17-40(27)44-30)18-25(26)32(41)39(28)19-20-11-13-21(14-12-20)23-7-4-5-8-24(23)31-35-37-38-36-31/h4-5,7-8,11-16,18,27,29-30H,2-3,6,9-10,17,19H2,1H3,(H,42,43)(H,35,36,37,38)
• InChIKey: DWSHWGQRPCTNPQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid?

The IUPAC name of 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid (CID 67838065) is 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid.

What is the SMILES notation for 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid?

The canonical SMILES for 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid is CCCCc1nc2ccc(C3ON4CCCC4C3C(=O)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid?

The InChIKey is DWSHWGQRPCTNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-2-3-10-28-34-26-16-15-22(30-29(33(42)43)27-9-6-17-40(27)44-30)18-25(26)32(41)39(28)19-20-11-13-21(14-12-20)23-7-4-5-8-24(23)31-35-37-38-36-31/h4-5,7-8,11-16,18,27,29-30H,2-3,6,9-10,17,19H2,1H3,(H,42,43)(H,35,36,37,38).

What are the key properties of 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid?

2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 67838065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).