N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide

C36H36N6O2 — CID 67238945

About N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide (PubChem CID 67238945) has the molecular formula C36H36N6O2 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide
• PubChem CID: 67238945
• Molecular Formula: C36H36N6O2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.29
• IUPAC Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide
• SMILES: Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4[nH]c(C)cc4C(c4ccccc4)c4cccnc4)cc3)CC2)c1
• InChI: InChI=1S/C36H36N6O2/c1-24-20-25(2)38-32(21-24)42-18-16-41(17-19-42)30-13-11-29(12-14-30)40-36(44)35(43)34-31(22-26(3)39-34)33(27-8-5-4-6-9-27)28-10-7-15-37-23-28/h4-15,20-23,33,39H,16-19H2,1-3H3,(H,40,44)
• InChIKey: MSVIXKZWLADWHR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide?

The IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide (CID 67238945) is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide.

What is the SMILES notation for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide?

The canonical SMILES for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide is Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4[nH]c(C)cc4C(c4ccccc4)c4cccnc4)cc3)CC2)c1.

What is the InChIKey of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide?

The InChIKey is MSVIXKZWLADWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O2/c1-24-20-25(2)38-32(21-24)42-18-16-41(17-19-42)30-13-11-29(12-14-30)40-36(44)35(43)34-31(22-26(3)39-34)33(27-8-5-4-6-9-27)28-10-7-15-37-23-28/h4-15,20-23,33,39H,16-19H2,1-3H3,(H,40,44).

What are the key properties of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide?

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide has a molecular weight of 584.72 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 67238945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).