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

C38H48BrN7O3 — CID 170978180

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

3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione (PubChem CID 170978180) has the molecular formula C38H48BrN7O3 and a molecular weight of 730.75 g/mol. Its IUPAC name is 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170978180
• Molecular Formula: C38H48BrN7O3
• Molecular Weight: 730.75 g/mol
• Exact Mass: 729.30
• IUPAC Name: 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CC3)CCN(c3cccc(C5CCC(=O)NC5=O)c3)CC4)cc2)C1
• InChI: InChI=1S/C38H48BrN7O3/c1-43-24-29(20-30(25-43)41-33-22-40-44(2)37(49)35(33)39)27-8-6-26(7-9-27)23-45-16-12-38(13-17-45)14-18-46(19-15-38)31-5-3-4-28(21-31)32-10-11-34(47)42-36(32)48/h3-9,21-22,29-30,32,41H,10-20,23-25H2,1-2H3,(H,42,47,48)/t29-,30+,32?/m0/s1
• InChIKey: XTEXHUCJIQTXMN-CVTMBVITSA-N
• XLogP: 4.85
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.75
LogP ≤ 5	4.85
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-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione (CID 170978180) is 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CC3)CCN(c3cccc(C5CCC(=O)NC5=O)c3)CC4)cc2)C1.

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

The InChIKey is XTEXHUCJIQTXMN-CVTMBVITSA-N. The full InChI is InChI=1S/C38H48BrN7O3/c1-43-24-29(20-30(25-43)41-33-22-40-44(2)37(49)35(33)39)27-8-6-26(7-9-27)23-45-16-12-38(13-17-45)14-18-46(19-15-38)31-5-3-4-28(21-31)32-10-11-34(47)42-36(32)48/h3-9,21-22,29-30,32,41H,10-20,23-25H2,1-2H3,(H,42,47,48)/t29-,30+,32?/m0/s1.

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

3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione has a molecular weight of 730.75 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).