N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide

C33H46N6O3 — CID 177202270

About N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide

N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide (PubChem CID 177202270) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide
• PubChem CID: 177202270
• Molecular Formula: C33H46N6O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.36
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide
• SMILES: CNCc1cccc(CN2CCC(CN3CCN(c4ccc(C)c(CN(C=O)C5CCC(=O)NC5=O)c4)CC3)CC2)c1
• InChI: InChI=1S/C33H46N6O3/c1-25-6-7-30(19-29(25)23-39(24-40)31-8-9-32(41)35-33(31)42)38-16-14-37(15-17-38)21-26-10-12-36(13-11-26)22-28-5-3-4-27(18-28)20-34-2/h3-7,18-19,24,26,31,34H,8-17,20-23H2,1-2H3,(H,35,41,42)
• InChIKey: NODBYXJQHZEIBJ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide (CID 177202270) is N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide is CNCc1cccc(CN2CCC(CN3CCN(c4ccc(C)c(CN(C=O)C5CCC(=O)NC5=O)c4)CC3)CC2)c1.

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide?

The InChIKey is NODBYXJQHZEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O3/c1-25-6-7-30(19-29(25)23-39(24-40)31-8-9-32(41)35-33(31)42)38-16-14-37(15-17-38)21-26-10-12-36(13-11-26)22-28-5-3-4-27(18-28)20-34-2/h3-7,18-19,24,26,31,34H,8-17,20-23H2,1-2H3,(H,35,41,42).

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide?

N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide has a molecular weight of 574.77 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide is sourced from PubChem (CID 177202270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).