N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane

C55H67FN12O6 — CID 176582603

About N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane

N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane (PubChem CID 176582603) has the molecular formula C55H67FN12O6 and a molecular weight of 1011.22 g/mol. Its IUPAC name is N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane.

Molecular Properties

• Compound Name: N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane
• PubChem CID: 176582603
• Molecular Formula: C55H67FN12O6
• Molecular Weight: 1011.22 g/mol
• Exact Mass: 1010.53
• IUPAC Name: N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane
• SMILES: CCC.CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CNCc3nnc(C)o3)c2)c1
• InChI: InChI=1S/C52H59FN12O6.C3H8/c1-3-35-7-6-8-38(25-35)39-28-45(56-46(66)30-54-31-47-59-57-34(2)71-47)49(55-29-39)52(70)64-15-13-36(14-16-64)32-61-17-19-62(20-18-61)33-48(67)63-21-23-65(24-22-63)51(69)42-26-37(11-12-43(42)53)27-44-40-9-4-5-10-41(40)50(68)60-58-44;1-3-2/h4-12,25-26,28-29,36,54H,3,13-24,27,30-33H2,1-2H3,(H,56,66)(H,60,68);3H2,1-2H3
• InChIKey: HNICJMTZQJZKPQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 206.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.22
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane?

The IUPAC name of N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane (CID 176582603) is N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane.

What is the SMILES notation for N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane?

The canonical SMILES for N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane is CCC.CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CNCc3nnc(C)o3)c2)c1.

What is the InChIKey of N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane?

The InChIKey is HNICJMTZQJZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59FN12O6.C3H8/c1-3-35-7-6-8-38(25-35)39-28-45(56-46(66)30-54-31-47-59-57-34(2)71-47)49(55-29-39)52(70)64-15-13-36(14-16-64)32-61-17-19-62(20-18-61)33-48(67)63-21-23-65(24-22-63)51(69)42-26-37(11-12-43(42)53)27-44-40-9-4-5-10-41(40)50(68)60-58-44;1-3-2/h4-12,25-26,28-29,36,54H,3,13-24,27,30-33H2,1-2H3,(H,56,66)(H,60,68);3H2,1-2H3.

What are the key properties of N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane?

N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane has a molecular weight of 1011.22 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane is sourced from PubChem (CID 176582603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).