3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione

C34H38BrN7O4 — CID 170978465

About 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione

3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione (PubChem CID 170978465) has the molecular formula C34H38BrN7O4 and a molecular weight of 688.63 g/mol. Its IUPAC name is 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170978465
• Molecular Formula: C34H38BrN7O4
• Molecular Weight: 688.63 g/mol
• Exact Mass: 687.22
• IUPAC Name: 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CC4(C3)CN(c3ccc(C5CCC(=O)NC5=O)cc3)C4)cc2)C1
• InChI: InChI=1S/C34H38BrN7O4/c1-39-15-24(13-25(16-39)37-28-14-36-40(2)33(46)30(28)35)21-3-5-23(6-4-21)32(45)42-19-34(20-42)17-41(18-34)26-9-7-22(8-10-26)27-11-12-29(43)38-31(27)44/h3-10,14,24-25,27,37H,11-13,15-20H2,1-2H3,(H,38,43,44)/t24-,25+,27?/m0/s1
• InChIKey: BZUUJYXKSPXCSQ-QDSWCARHSA-N
• XLogP: 2.93
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione (CID 170978465) is 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CC4(C3)CN(c3ccc(C5CCC(=O)NC5=O)cc3)C4)cc2)C1.

What is the InChIKey of 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione?

The InChIKey is BZUUJYXKSPXCSQ-QDSWCARHSA-N. The full InChI is InChI=1S/C34H38BrN7O4/c1-39-15-24(13-25(16-39)37-28-14-36-40(2)33(46)30(28)35)21-3-5-23(6-4-21)32(45)42-19-34(20-42)17-41(18-34)26-9-7-22(8-10-26)27-11-12-29(43)38-31(27)44/h3-10,14,24-25,27,37H,11-13,15-20H2,1-2H3,(H,38,43,44)/t24-,25+,27?/m0/s1.

What are the key properties of 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione?

3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione has a molecular weight of 688.63 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).