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

C31H33N5O3 — CID 66914698

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

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide (PubChem CID 66914698) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide
• PubChem CID: 66914698
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide
• SMILES: COCn1ccc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C31H33N5O3/c1-22-19-23(2)32-28(20-22)35-17-15-34(16-18-35)26-11-9-25(10-12-26)33-31(38)30(37)29-27(13-14-36(29)21-39-3)24-7-5-4-6-8-24/h4-14,19-20H,15-18,21H2,1-3H3,(H,33,38)
• InChIKey: CZFYAINLKMHXMH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.92
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 N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide?

The IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide (CID 66914698) is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide.

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

The canonical SMILES for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide is COCn1ccc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1.

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

The InChIKey is CZFYAINLKMHXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-22-19-23(2)32-28(20-22)35-17-15-34(16-18-35)26-11-9-25(10-12-26)33-31(38)30(37)29-27(13-14-36(29)21-39-3)24-7-5-4-6-8-24/h4-14,19-20H,15-18,21H2,1-3H3,(H,33,38).

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

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide has a molecular weight of 523.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 66914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).