N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C38H48FN7O5 — CID 176582008

About N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 176582008) has the molecular formula C38H48FN7O5 and a molecular weight of 701.84 g/mol. Its IUPAC name is N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• PubChem CID: 176582008
• Molecular Formula: C38H48FN7O5
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.37
• IUPAC Name: N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• SMILES: [H]/N=C(/C(=O)N1CCC(OC2CCN(CC(=O)NCCNC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1)C1CCCCC1
• InChI: InChI=1S/C38H48FN7O5/c39-32-11-10-25(23-33-29-8-4-5-9-30(29)37(49)44-43-33)22-31(32)36(48)42-17-16-41-34(47)24-45-18-12-27(13-19-45)51-28-14-20-46(21-15-28)38(50)35(40)26-6-2-1-3-7-26/h4-5,8-11,22,26-28,40H,1-3,6-7,12-21,23-24H2,(H,41,47)(H,42,48)(H,44,49)/b40-35+
• InChIKey: HCDSBIRTBZUERF-JWVZJPBISA-N
• XLogP: 3.57
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The IUPAC name of N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 176582008) is N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is [H]/N=C(/C(=O)N1CCC(OC2CCN(CC(=O)NCCNC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1)C1CCCCC1.

What is the InChIKey of N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

The InChIKey is HCDSBIRTBZUERF-JWVZJPBISA-N. The full InChI is InChI=1S/C38H48FN7O5/c39-32-11-10-25(23-33-29-8-4-5-9-30(29)37(49)44-43-33)22-31(32)36(48)42-17-16-41-34(47)24-45-18-12-27(13-19-45)51-28-14-20-46(21-15-28)38(50)35(40)26-6-2-1-3-7-26/h4-5,8-11,22,26-28,40H,1-3,6-7,12-21,23-24H2,(H,41,47)(H,42,48)(H,44,49)/b40-35+.

What are the key properties of N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?

N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 701.84 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 176582008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).