N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

C52H69FN10O7 — CID 176579643

About N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (PubChem CID 176579643) has the molecular formula C52H69FN10O7 and a molecular weight of 965.18 g/mol. Its IUPAC name is N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.

Molecular Properties

• Compound Name: N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
• PubChem CID: 176579643
• Molecular Formula: C52H69FN10O7
• Molecular Weight: 965.18 g/mol
• Exact Mass: 964.53
• IUPAC Name: N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
• SMILES: CCN1CC(c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(COCc6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)COC(C)(C)C)c2)CCC1=O
• InChI: InChI=1S/C52H69FN10O7/c1-5-61-31-38(11-13-47(61)65)39-28-45(55-46(64)34-70-52(2,3)4)49(54-29-39)51(68)63-16-14-36(15-17-63)30-58-18-20-59(21-19-58)32-48(66)62-24-22-60(23-25-62)35-69-33-40-26-37(10-12-43(40)53)27-44-41-8-6-7-9-42(41)50(67)57-56-44/h6-10,12,26,28-29,36,38H,5,11,13-25,27,30-35H2,1-4H3,(H,55,64)(H,57,67)
• InChIKey: ZNPHNXORFCRYOQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 176.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.18
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The IUPAC name of N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (CID 176579643) is N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.

What is the SMILES notation for N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The canonical SMILES for N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is CCN1CC(c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(COCc6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)COC(C)(C)C)c2)CCC1=O.

What is the InChIKey of N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The InChIKey is ZNPHNXORFCRYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69FN10O7/c1-5-61-31-38(11-13-47(61)65)39-28-45(55-46(64)34-70-52(2,3)4)49(54-29-39)51(68)63-16-14-36(15-17-63)30-58-18-20-59(21-19-58)32-48(66)62-24-22-60(23-25-62)35-69-33-40-26-37(10-12-43(40)53)27-44-41-8-6-7-9-42(41)50(67)57-56-44/h6-10,12,26,28-29,36,38H,5,11,13-25,27,30-35H2,1-4H3,(H,55,64)(H,57,67).

What are the key properties of N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide has a molecular weight of 965.18 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-ethyl-6-oxopiperidin-3-yl)-2-[4-[[4-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxymethyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is sourced from PubChem (CID 176579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).