N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

C61H76FN9O9 — CID 176578271

About N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176578271) has the molecular formula C61H76FN9O9 and a molecular weight of 1098.33 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176578271
• Molecular Formula: C61H76FN9O9
• Molecular Weight: 1098.33 g/mol
• Exact Mass: 1097.58
• IUPAC Name: N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)NCCOC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C61H76FN9O9/c1-3-79-54-36-48(78-2)20-19-45(54)37-63-38-55(72)71-25-10-15-46(39-71)43-13-9-14-44(35-43)58(74)65-57(42-11-5-4-6-12-42)60(76)64-24-32-80-47-22-26-68(27-23-47)40-56(73)69-28-30-70(31-29-69)61(77)51-33-41(18-21-52(51)62)34-53-49-16-7-8-17-50(49)59(75)67-66-53/h7-9,13-14,16-21,33,35-36,42,46-47,57,63H,3-6,10-12,15,22-32,34,37-40H2,1-2H3,(H,64,76)(H,65,74)(H,67,75)
• InChIKey: RWNPNBWDSFPOEA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 207.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.33
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176578271) is N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)NCCOC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)C3CCCCC3)c2)C1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is RWNPNBWDSFPOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76FN9O9/c1-3-79-54-36-48(78-2)20-19-45(54)37-63-38-55(72)71-25-10-15-46(39-71)43-13-9-14-44(35-43)58(74)65-57(42-11-5-4-6-12-42)60(76)64-24-32-80-47-22-26-68(27-23-47)40-56(73)69-28-30-70(31-29-69)61(77)51-33-41(18-21-52(51)62)34-53-49-16-7-8-17-50(49)59(75)67-66-53/h7-9,13-14,16-21,33,35-36,42,46-47,57,63H,3-6,10-12,15,22-32,34,37-40H2,1-2H3,(H,64,76)(H,65,74)(H,67,75).

What are the key properties of N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 1098.33 g/mol, XLogP of 5.82, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176578271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).