3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide

C41H50FN9O6 — CID 176578692

About 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide

3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide (PubChem CID 176578692) has the molecular formula C41H50FN9O6 and a molecular weight of 783.91 g/mol. Its IUPAC name is 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
• PubChem CID: 176578692
• Molecular Formula: C41H50FN9O6
• Molecular Weight: 783.91 g/mol
• Exact Mass: 783.39
• IUPAC Name: 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
• SMILES: CCN1CCCC(c2cnc(C(=O)NCCOCCNCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c(NC(C)=O)c2)C1
• InChI: InChI=1S/C41H50FN9O6/c1-3-49-14-6-7-29(26-49)30-23-36(46-27(2)52)38(45-24-30)40(55)44-13-20-57-19-12-43-25-37(53)50-15-17-51(18-16-50)41(56)33-21-28(10-11-34(33)42)22-35-31-8-4-5-9-32(31)39(54)48-47-35/h4-5,8-11,21,23-24,29,43H,3,6-7,12-20,22,25-26H2,1-2H3,(H,44,55)(H,46,52)(H,48,54)
• InChIKey: GPVIWBWRZLZLPZ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.91
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?

The IUPAC name of 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide (CID 176578692) is 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide is CCN1CCCC(c2cnc(C(=O)NCCOCCNCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c(NC(C)=O)c2)C1.

What is the InChIKey of 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?

The InChIKey is GPVIWBWRZLZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FN9O6/c1-3-49-14-6-7-29(26-49)30-23-36(46-27(2)52)38(45-24-30)40(55)44-13-20-57-19-12-43-25-37(53)50-15-17-51(18-16-50)41(56)33-21-28(10-11-34(33)42)22-35-31-8-4-5-9-32(31)39(54)48-47-35/h4-5,8-11,21,23-24,29,43H,3,6-7,12-20,22,25-26H2,1-2H3,(H,44,55)(H,46,52)(H,48,54).

What are the key properties of 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?

3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 783.91 g/mol, XLogP of 2.53, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 176578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).