4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide

C27H30N6O4 — CID 73138595

About 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide

4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide (PubChem CID 73138595) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
• PubChem CID: 73138595
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
• SMILES: CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2C(=O)NC2CCCNC2=O)cc1
• InChI: InChI=1S/C27H30N6O4/c1-31(2)21-11-9-20(10-12-21)27(37)33-15-14-32(26(36)19-7-5-18(16-28)6-8-19)17-23(33)25(35)30-22-4-3-13-29-24(22)34/h5-12,22-23H,3-4,13-15,17H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: YVFIQUSAFSQAMV-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 125.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide?

The IUPAC name of 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide (CID 73138595) is 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide.

What is the SMILES notation for 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide?

The canonical SMILES for 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide is CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2C(=O)NC2CCCNC2=O)cc1.

What is the InChIKey of 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide?

The InChIKey is YVFIQUSAFSQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-31(2)21-11-9-20(10-12-21)27(37)33-15-14-32(26(36)19-7-5-18(16-28)6-8-19)17-23(33)25(35)30-22-4-3-13-29-24(22)34/h5-12,22-23H,3-4,13-15,17H2,1-2H3,(H,29,34)(H,30,35).

What are the key properties of 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide?

4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanobenzoyl)-1-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide is sourced from PubChem (CID 73138595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).