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

C38H47BrN8O4 — CID 170978620

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

3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione (PubChem CID 170978620) has the molecular formula C38H47BrN8O4 and a molecular weight of 759.75 g/mol. Its IUPAC name is 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 170978620
• Molecular Formula: C38H47BrN8O4
• Molecular Weight: 759.75 g/mol
• Exact Mass: 758.29
• IUPAC Name: 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione
• SMILES: Cc1cc(C2CCC(=O)NC2=O)cnc1N1CCC2(CCN(C(=O)c3ccc([C@H]4C[C@@H](Nc5cnn(C)c(=O)c5Br)CN(C)C4)cc3)CC2)CC1
• InChI: InChI=1S/C38H47BrN8O4/c1-24-18-27(30-8-9-32(48)43-35(30)49)20-40-34(24)46-14-10-38(11-15-46)12-16-47(17-13-38)36(50)26-6-4-25(5-7-26)28-19-29(23-44(2)22-28)42-31-21-41-45(3)37(51)33(31)39/h4-7,18,20-21,28-30,42H,8-17,19,22-23H2,1-3H3,(H,43,48,49)/t28-,29+,30?/m0/s1
• InChIKey: WNIVBKXQNNNSLP-UOCPRXARSA-N
• XLogP: 4.19
• TPSA: 132.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.75
LogP ≤ 5	4.19
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-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione (CID 170978620) is 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione is Cc1cc(C2CCC(=O)NC2=O)cnc1N1CCC2(CCN(C(=O)c3ccc([C@H]4C[C@@H](Nc5cnn(C)c(=O)c5Br)CN(C)C4)cc3)CC2)CC1.

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

The InChIKey is WNIVBKXQNNNSLP-UOCPRXARSA-N. The full InChI is InChI=1S/C38H47BrN8O4/c1-24-18-27(30-8-9-32(48)43-35(30)49)20-40-34(24)46-14-10-38(11-15-46)12-16-47(17-13-38)36(50)26-6-4-25(5-7-26)28-19-29(23-44(2)22-28)42-31-21-41-45(3)37(51)33(31)39/h4-7,18,20-21,28-30,42H,8-17,19,22-23H2,1-3H3,(H,43,48,49)/t28-,29+,30?/m0/s1.

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

3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 759.75 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-methyl-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 170978620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).