ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide

C50H65FN8O5 — CID 176582050

About ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide

ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide (PubChem CID 176582050) has the molecular formula C50H65FN8O5 and a molecular weight of 877.12 g/mol. Its IUPAC name is ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide.

Molecular Properties

• Compound Name: ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide
• PubChem CID: 176582050
• Molecular Formula: C50H65FN8O5
• Molecular Weight: 877.12 g/mol
• Exact Mass: 876.51
• IUPAC Name: ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide
• SMILES: CC.CCc1cccc(-c2cnc(C)c(OC)c2)c1.[H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C=O)CC4)CC3)CC2)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C33H42FN7O4.C15H17NO.C2H6/c34-29-6-5-25(20-30(35)26-3-1-2-4-27(26)32(36)44)19-28(29)33(45)41-17-15-40(16-18-41)31(43)22-38-13-11-37(12-14-38)21-24-7-9-39(23-42)10-8-24;1-4-12-6-5-7-13(8-12)14-9-15(17-3)11(2)16-10-14;1-2/h1-6,19,23-24,35H,7-18,20-22H2,(H2,36,44);5-10H,4H2,1-3H3;1-2H3/b35-30+
• InChIKey: MUAULHQAGXDMLR-QUJHLLRUSA-N
• XLogP: 5.96
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide?

The IUPAC name of ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide (CID 176582050) is ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide.

What is the SMILES notation for ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide?

The canonical SMILES for ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide is CC.CCc1cccc(-c2cnc(C)c(OC)c2)c1.[H]/N=C(\Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(C=O)CC4)CC3)CC2)c1)c1ccccc1C(N)=O.

What is the InChIKey of ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide?

The InChIKey is MUAULHQAGXDMLR-QUJHLLRUSA-N. The full InChI is InChI=1S/C33H42FN7O4.C15H17NO.C2H6/c34-29-6-5-25(20-30(35)26-3-1-2-4-27(26)32(36)44)19-28(29)33(45)41-17-15-40(16-18-41)31(43)22-38-13-11-37(12-14-38)21-24-7-9-39(23-42)10-8-24;1-4-12-6-5-7-13(8-12)14-9-15(17-3)11(2)16-10-14;1-2/h1-6,19,23-24,35H,7-18,20-22H2,(H2,36,44);5-10H,4H2,1-3H3;1-2H3/b35-30+;;.

What are the key properties of ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide?

ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide has a molecular weight of 877.12 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-(3-ethylphenyl)-3-methoxy-2-methylpyridine;2-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]ethanimidoyl]benzamide is sourced from PubChem (CID 176582050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).