ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C31H35FN6O3 — CID 177016367

About ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016367) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016367
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: CC.CC1(O)CN(Cc2ccc(-n3nccn3)cc2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C29H29FN6O3.C2H6/c1-29(39)17-35(16-18-2-4-20(5-3-18)36-32-11-12-33-36)13-10-24(29)22-6-8-25-23(27(22)30)14-19(15-31-25)21-7-9-26(37)34-28(21)38;1-2/h2-6,8,11-12,14-15,21,24,39H,7,9-10,13,16-17H2,1H3,(H,34,37,38);1-2H3
• InChIKey: FSURRXDCHXVJGH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177016367) is ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CC.CC1(O)CN(Cc2ccc(-n3nccn3)cc2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is FSURRXDCHXVJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3.C2H6/c1-29(39)17-35(16-18-2-4-20(5-3-18)36-32-11-12-33-36)13-10-24(29)22-6-8-25-23(27(22)30)14-19(15-31-25)21-7-9-26(37)34-28(21)38;1-2/h2-6,8,11-12,14-15,21,24,39H,7,9-10,13,16-17H2,1H3,(H,34,37,38);1-2H3.

What are the key properties of ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 558.66 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).