3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

C32H31ClFN5O3 — CID 177016255

About 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016255) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016255
• Molecular Formula: C32H31ClFN5O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.21
• IUPAC Name: 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(-c3ccc(Cl)nn3)cc2)CC[C@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C32H31ClFN5O3/c1-31(2)18-39(17-19-3-5-20(6-4-19)25-10-11-27(33)38-37-25)14-13-32(31,42)24-8-9-26-23(29(24)34)15-21(16-35-26)22-7-12-28(40)36-30(22)41/h3-6,8-11,15-16,22,42H,7,12-14,17-18H2,1-2H3,(H,36,40,41)/t22?,32-/m0/s1
• InChIKey: GGXGCGBMNXKYOX-LKYSYNKGSA-N
• XLogP: 5.12
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (CID 177016255) is 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(-c3ccc(Cl)nn3)cc2)CC[C@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The InChIKey is GGXGCGBMNXKYOX-LKYSYNKGSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-31(2)18-39(17-19-3-5-20(6-4-19)25-10-11-27(33)38-37-25)14-13-32(31,42)24-8-9-26-23(29(24)34)15-21(16-35-26)22-7-12-28(40)36-30(22)41/h3-6,8-11,15-16,22,42H,7,12-14,17-18H2,1-2H3,(H,36,40,41)/t22?,32-/m0/s1.

What are the key properties of 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione has a molecular weight of 588.08 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).