3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione

C40H50BrN7O4 — CID 170979320

About 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione

3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione (PubChem CID 170979320) has the molecular formula C40H50BrN7O4 and a molecular weight of 772.79 g/mol. Its IUPAC name is 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione
• PubChem CID: 170979320
• Molecular Formula: C40H50BrN7O4
• Molecular Weight: 772.79 g/mol
• Exact Mass: 771.31
• IUPAC Name: 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@H]5C[C@@H](Nc6cnn(C)c(=O)c6Br)CN(C)C5)cc4)CC3)CC2)cc(C)c1C1CCC(=O)NC1=O
• InChI: InChI=1S/C40H50BrN7O4/c1-25-19-31(20-26(2)35(25)32-9-10-34(49)44-37(32)50)47-15-11-40(12-16-47)13-17-48(18-14-40)38(51)28-7-5-27(6-8-28)29-21-30(24-45(3)23-29)43-33-22-42-46(4)39(52)36(33)41/h5-8,19-20,22,29-30,32,43H,9-18,21,23-24H2,1-4H3,(H,44,49,50)/t29-,30+,32?/m0/s1
• InChIKey: CCIOUMFNNANURV-CVTMBVITSA-N
• XLogP: 5.10
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.79
LogP ≤ 5	5.10
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-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione (CID 170979320) is 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione is Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@H]5C[C@@H](Nc6cnn(C)c(=O)c6Br)CN(C)C5)cc4)CC3)CC2)cc(C)c1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione?

The InChIKey is CCIOUMFNNANURV-CVTMBVITSA-N. The full InChI is InChI=1S/C40H50BrN7O4/c1-25-19-31(20-26(2)35(25)32-9-10-34(49)44-37(32)50)47-15-11-40(12-16-47)13-17-48(18-14-40)38(51)28-7-5-27(6-8-28)29-21-30(24-45(3)23-29)43-33-22-42-46(4)39(52)36(33)41/h5-8,19-20,22,29-30,32,43H,9-18,21,23-24H2,1-4H3,(H,44,49,50)/t29-,30+,32?/m0/s1.

What are the key properties of 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione?

3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione has a molecular weight of 772.79 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[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]-2,6-dimethylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).