2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

C33H31N5O4 — CID 135148187

About 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 135148187) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 135148187
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
• SMILES: CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CO)cc(C#N)c6o5)c4C)c3C)oc2C1
• InChI: InChI=1S/C33H31N5O4/c1-5-37(4)17-30(40)38-15-28-29(16-38)41-32(36-28)25-10-6-8-23(19(25)2)24-9-7-11-26(20(24)3)33-35-27-13-21(18-39)12-22(14-34)31(27)42-33/h6-13,39H,5,15-18H2,1-4H3
• InChIKey: XCQBZYBPLDPKAG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 119.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (CID 135148187) is 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CO)cc(C#N)c6o5)c4C)c3C)oc2C1.

What is the InChIKey of 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?

The InChIKey is XCQBZYBPLDPKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-5-37(4)17-30(40)38-15-28-29(16-38)41-32(36-28)25-10-6-8-23(19(25)2)24-9-7-11-26(20(24)3)33-35-27-13-21(18-39)12-22(14-34)31(27)42-33/h6-13,39H,5,15-18H2,1-4H3.

What are the key properties of 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 561.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 135148187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).