3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione

C33H42N8O3 — CID 170979684

About 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione

3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione (PubChem CID 170979684) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
• PubChem CID: 170979684
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
• SMILES: Cc1c(NC2CC(c3ccc(CN4CCN(c5cc(C6CCC(=O)NC6=O)ccn5)CC4)cc3)CN(C)C2)cnn(C)c1=O
• InChI: InChI=1S/C33H42N8O3/c1-22-29(18-35-39(3)33(22)44)36-27-16-26(20-38(2)21-27)24-6-4-23(5-7-24)19-40-12-14-41(15-13-40)30-17-25(10-11-34-30)28-8-9-31(42)37-32(28)43/h4-7,10-11,17-18,26-28,36H,8-9,12-16,19-21H2,1-3H3,(H,37,42,43)
• InChIKey: GDZDXJKROYNKKU-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione (CID 170979684) is 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione is Cc1c(NC2CC(c3ccc(CN4CCN(c5cc(C6CCC(=O)NC6=O)ccn5)CC4)cc3)CN(C)C2)cnn(C)c1=O.

What is the InChIKey of 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione?

The InChIKey is GDZDXJKROYNKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-22-29(18-35-39(3)33(22)44)36-27-16-26(20-38(2)21-27)24-6-4-23(5-7-24)19-40-12-14-41(15-13-40)30-17-25(10-11-34-30)28-8-9-31(42)37-32(28)43/h4-7,10-11,17-18,26-28,36H,8-9,12-16,19-21H2,1-3H3,(H,37,42,43).

What are the key properties of 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione?

3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione has a molecular weight of 598.75 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-[5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 170979684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).