1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea

C32H34N4O7 — CID 162796727

About 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea

1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea (PubChem CID 162796727) has the molecular formula C32H34N4O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea.

Molecular Properties

• Compound Name: 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea
• PubChem CID: 162796727
• Molecular Formula: C32H34N4O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.24
• IUPAC Name: 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea
• SMILES: COc1ccccc1NC(=O)N(CC1OC(Cc2cc(-c3ccccc3)on2)CCC1O)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C32H34N4O7/c1-40-27-14-8-6-12-24(27)33-31(38)36(32(39)34-25-13-7-9-15-28(25)41-2)20-30-26(37)17-16-23(42-30)18-22-19-29(43-35-22)21-10-4-3-5-11-21/h3-15,19,23,26,30,37H,16-18,20H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: AOYBXQMXQQBTKH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 135.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea?

The IUPAC name of 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea (CID 162796727) is 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea.

What is the SMILES notation for 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea?

The canonical SMILES for 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea is COc1ccccc1NC(=O)N(CC1OC(Cc2cc(-c3ccccc3)on2)CCC1O)C(=O)Nc1ccccc1OC.

What is the InChIKey of 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea?

The InChIKey is AOYBXQMXQQBTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O7/c1-40-27-14-8-6-12-24(27)33-31(38)36(32(39)34-25-13-7-9-15-28(25)41-2)20-30-26(37)17-16-23(42-30)18-22-19-29(43-35-22)21-10-4-3-5-11-21/h3-15,19,23,26,30,37H,16-18,20H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea?

1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea has a molecular weight of 586.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-hydroxy-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-2-yl]methyl]-3-(2-methoxyphenyl)-1-[(2-methoxyphenyl)carbamoyl]urea is sourced from PubChem (CID 162796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).