2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide

C40H54N6O6 — CID 166729993

About 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide

2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 166729993) has the molecular formula C40H54N6O6 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 166729993
• Molecular Formula: C40H54N6O6
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.41
• IUPAC Name: 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)Nc1ccc(C2CCN(CC(=O)N3CCN(Cc4c(OC)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC3)CC2)cc1
• InChI: InChI=1S/C40H54N6O6/c1-27-28(2)40(50)43(4)24-33(27)31-22-36(51-5)34(37(23-31)52-6)25-45-17-19-46(20-18-45)38(48)26-44-15-13-30(14-16-44)29-9-11-32(12-10-29)42-35(8-7-21-47)39(49)41-3/h9-12,21-24,30,35,42H,7-8,13-20,25-26H2,1-6H3,(H,41,49)
• InChIKey: LJYGYVWMSYZOAX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide (CID 166729993) is 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)Nc1ccc(C2CCN(CC(=O)N3CCN(Cc4c(OC)cc(-c5cn(C)c(=O)c(C)c5C)cc4OC)CC3)CC2)cc1.

What is the InChIKey of 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The InChIKey is LJYGYVWMSYZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O6/c1-27-28(2)40(50)43(4)24-33(27)31-22-36(51-5)34(37(23-31)52-6)25-45-17-19-46(20-18-45)38(48)26-44-15-13-30(14-16-44)29-9-11-32(12-10-29)42-35(8-7-21-47)39(49)41-3/h9-12,21-24,30,35,42H,7-8,13-20,25-26H2,1-6H3,(H,41,49).

What are the key properties of 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 714.91 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166729993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).