3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide

C54H67ClFN9O6 — CID 176582405

About 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide

3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 176582405) has the molecular formula C54H67ClFN9O6 and a molecular weight of 992.64 g/mol. Its IUPAC name is 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 176582405
• Molecular Formula: C54H67ClFN9O6
• Molecular Weight: 992.64 g/mol
• Exact Mass: 991.49
• IUPAC Name: 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide
• SMILES: O=C(NC(C(=O)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc([C@@H]2CCCN(C(=O)CCl)C2)c1
• InChI: InChI=1S/C54H67ClFN9O6/c55-33-48(66)65-19-7-12-42(35-65)40-10-6-11-41(32-40)51(68)57-50(39-8-2-1-3-9-39)54(71)64-24-22-61(23-25-64)34-37-17-20-60(21-18-37)36-49(67)62-26-28-63(29-27-62)53(70)45-30-38(15-16-46(45)56)31-47-43-13-4-5-14-44(43)52(69)59-58-47/h4-6,10-11,13-16,30,32,37,39,42,50H,1-3,7-9,12,17-29,31,33-36H2,(H,57,68)(H,59,69)/t42-,50?/m1/s1
• InChIKey: DNKLSRDWKPGXOH-NTBDLWQRSA-N
• XLogP: 5.12
• TPSA: 162.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 176582405) is 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide is O=C(NC(C(=O)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc([C@@H]2CCCN(C(=O)CCl)C2)c1.

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

The InChIKey is DNKLSRDWKPGXOH-NTBDLWQRSA-N. The full InChI is InChI=1S/C54H67ClFN9O6/c55-33-48(66)65-19-7-12-42(35-65)40-10-6-11-41(32-40)51(68)57-50(39-8-2-1-3-9-39)54(71)64-24-22-61(23-25-64)34-37-17-20-60(21-18-37)36-49(67)62-26-28-63(29-27-62)53(70)45-30-38(15-16-46(45)56)31-47-43-13-4-5-14-44(43)52(69)59-58-47/h4-6,10-11,13-16,30,32,37,39,42,50H,1-3,7-9,12,17-29,31,33-36H2,(H,57,68)(H,59,69)/t42-,50?/m1/s1.

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

3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 992.64 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 176582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).