2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

C33H38N6O2 — CID 66914873

About 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (PubChem CID 66914873) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• PubChem CID: 66914873
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• SMILES: Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)ccn4CCN(C)C)cc3)CC2)c1
• InChI: InChI=1S/C33H38N6O2/c1-24-22-25(2)34-30(23-24)38-20-18-37(19-21-38)28-12-10-27(11-13-28)35-33(41)32(40)31-29(26-8-6-5-7-9-26)14-15-39(31)17-16-36(3)4/h5-15,22-23H,16-21H2,1-4H3,(H,35,41)
• InChIKey: UKVQQACHWJPINJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (CID 66914873) is 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)ccn4CCN(C)C)cc3)CC2)c1.

What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The InChIKey is UKVQQACHWJPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-24-22-25(2)34-30(23-24)38-20-18-37(19-21-38)28-12-10-27(11-13-28)35-33(41)32(40)31-29(26-8-6-5-7-9-26)14-15-39(31)17-16-36(3)4/h5-15,22-23H,16-21H2,1-4H3,(H,35,41).

What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 550.71 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 66914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).