3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione

C38H46BrN7O4 — CID 170979175

About 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 170979175) has the molecular formula C38H46BrN7O4 and a molecular weight of 744.74 g/mol. Its IUPAC name is 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 170979175
• Molecular Formula: C38H46BrN7O4
• Molecular Weight: 744.74 g/mol
• Exact Mass: 743.28
• IUPAC Name: 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC4(CCC(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)cc2)C1
• InChI: InChI=1S/C38H46BrN7O4/c1-44-22-28(19-29(23-44)42-32-21-41-45(2)37(50)34(32)39)24-3-5-26(6-4-24)36(49)46-17-15-38(16-18-46)13-11-25(12-14-38)31-9-7-27(20-40-31)30-8-10-33(47)43-35(30)48/h3-7,9,20-21,25,28-30,42H,8,10-19,22-23H2,1-2H3,(H,43,47,48)
• InChIKey: QBTWXWGSIQQIGA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione (CID 170979175) is 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC4(CCC(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)cc2)C1.

What is the InChIKey of 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is QBTWXWGSIQQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46BrN7O4/c1-44-22-28(19-29(23-44)42-32-21-41-45(2)37(50)34(32)39)24-3-5-26(6-4-24)36(49)46-17-15-38(16-18-46)13-11-25(12-14-38)31-9-7-27(20-40-31)30-8-10-33(47)43-35(30)48/h3-7,9,20-21,25,28-30,42H,8,10-19,22-23H2,1-2H3,(H,43,47,48).

What are the key properties of 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 744.74 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 170979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).