N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide

C49H64FN11O6 — CID 176581426

About N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 176581426) has the molecular formula C49H64FN11O6 and a molecular weight of 922.12 g/mol. Its IUPAC name is N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
• PubChem CID: 176581426
• Molecular Formula: C49H64FN11O6
• Molecular Weight: 922.12 g/mol
• Exact Mass: 921.50
• IUPAC Name: N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
• SMILES: CCN1CCCC(c2cnc(C(=O)N3CCC(CNCCNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)c(NC(=O)CN3CCOCC3)c2)C1
• InChI: InChI=1S/C49H64FN11O6/c1-2-57-15-5-6-36(32-57)37-28-43(54-44(62)33-58-22-24-67-25-23-58)46(53-30-37)49(66)60-16-11-34(12-17-60)29-51-13-14-52-31-45(63)59-18-20-61(21-19-59)48(65)40-26-35(9-10-41(40)50)27-42-38-7-3-4-8-39(38)47(64)56-55-42/h3-4,7-10,26,28,30,34,36,51-52H,2,5-6,11-25,27,29,31-33H2,1H3,(H,54,62)(H,56,64)
• InChIKey: IILNYQNDOZRAJO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 188.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.12
LogP ≤ 5	2.53
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-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide (CID 176581426) is N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide is CCN1CCCC(c2cnc(C(=O)N3CCC(CNCCNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)c(NC(=O)CN3CCOCC3)c2)C1.

What is the InChIKey of N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide?

The InChIKey is IILNYQNDOZRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64FN11O6/c1-2-57-15-5-6-36(32-57)37-28-43(54-44(62)33-58-22-24-67-25-23-58)46(53-30-37)49(66)60-16-11-34(12-17-60)29-51-13-14-52-31-45(63)59-18-20-61(21-19-59)48(65)40-26-35(9-10-41(40)50)27-42-38-7-3-4-8-39(38)47(64)56-55-42/h3-4,7-10,26,28,30,34,36,51-52H,2,5-6,11-25,27,29,31-33H2,1H3,(H,54,62)(H,56,64).

What are the key properties of N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide?

N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 922.12 g/mol, XLogP of 2.53, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-ethylpiperidin-3-yl)-2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 176581426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).