5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

C30H34N8O2 — CID 134515605

About 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (PubChem CID 134515605) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
• PubChem CID: 134515605
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
• SMILES: Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
• InChI: InChI=1S/C30H34N8O2/c1-21-24(20-35-9-11-36(12-10-35)26-6-4-3-5-23(26)18-31)17-27(34(21)2)29(39)37-13-15-38(16-14-37)30-25(19-32)33-28(40-30)22-7-8-22/h3-6,17,22H,7-16,20H2,1-2H3
• InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 108.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (CID 134515605) is 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C.

What is the InChIKey of 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?

The InChIKey is NPZGBXGMPLHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-21-24(20-35-9-11-36(12-10-35)26-6-4-3-5-23(26)18-31)17-27(34(21)2)29(39)37-13-15-38(16-14-37)30-25(19-32)33-28(40-30)22-7-8-22/h3-6,17,22H,7-16,20H2,1-2H3.

What are the key properties of 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?

5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile has a molecular weight of 538.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 134515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).