3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione

C39H47ClFN7O4 — CID 170980129

About 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione (PubChem CID 170980129) has the molecular formula C39H47ClFN7O4 and a molecular weight of 732.30 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione
• PubChem CID: 170980129
• Molecular Formula: C39H47ClFN7O4
• Molecular Weight: 732.30 g/mol
• Exact Mass: 731.34
• IUPAC Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@@H]5C[C@H](Nc6cnn(C)c(=O)c6Cl)CN(C)C5)cc4)CC3)CC2)c(F)cc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C39H47ClFN7O4/c1-24-18-33(31(41)20-30(24)29-8-9-34(49)44-36(29)50)47-14-10-39(11-15-47)12-16-48(17-13-39)37(51)26-6-4-25(5-7-26)27-19-28(23-45(2)22-27)43-32-21-42-46(3)38(52)35(32)40/h4-7,18,20-21,27-29,43H,8-17,19,22-23H2,1-3H3,(H,44,49,50)/t27-,28+,29?/m1/s1
• InChIKey: CEIOBNYPSGEXKC-PEIRWHMSSA-N
• XLogP: 4.82
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.30
LogP ≤ 5	4.82
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-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione (CID 170980129) is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione is Cc1cc(N2CCC3(CCN(C(=O)c4ccc([C@@H]5C[C@H](Nc6cnn(C)c(=O)c6Cl)CN(C)C5)cc4)CC3)CC2)c(F)cc1C1CCC(=O)NC1=O.

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

The InChIKey is CEIOBNYPSGEXKC-PEIRWHMSSA-N. The full InChI is InChI=1S/C39H47ClFN7O4/c1-24-18-33(31(41)20-30(24)29-8-9-34(49)44-36(29)50)47-14-10-39(11-15-47)12-16-48(17-13-39)37(51)26-6-4-25(5-7-26)27-19-28(23-45(2)22-27)43-32-21-42-46(3)38(52)35(32)40/h4-7,18,20-21,27-29,43H,8-17,19,22-23H2,1-3H3,(H,44,49,50)/t27-,28+,29?/m1/s1.

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

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione has a molecular weight of 732.30 g/mol, XLogP of 4.82, 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-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 170980129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).