4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C48H55FN8O5 — CID 176580710

IUPAC4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(C)O)c2)c1
InChIInChI=1S/C48H55FN8O5/c1-3-33-7-6-8-36(25-33)37-28-40(32(2)58)45(50-29-37)48(62)56-15-13-34(14-16-56)30-53-17-19-54(20-18-53)31-44(59)55-21-23-57(24-22-55)47(61)41-26-35(11-12-42(41)49)27-43-38-9-4-5-10-39(38)46(60)52-51-43/h4-12,25-26,28-29,32,34,58H,3,13-24,27,30-31H2,1-2H3,(H,52,60)
InChIKeyXEHCDKLUJZEYQL-UHFFFAOYSA-N
MW843.02 g/mol
LogP4.79
Rot. Bonds11

About 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176580710) has the molecular formula C48H55FN8O5 and a molecular weight of 843.02 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID176580710
Molecular FormulaC48H55FN8O5
Molecular Weight843.02 g/mol
Exact Mass842.43
IUPAC Name4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(C)O)c2)c1
InChIInChI=1S/C48H55FN8O5/c1-3-33-7-6-8-36(25-33)37-28-40(32(2)58)45(50-29-37)48(62)56-15-13-34(14-16-56)30-53-17-19-54(20-18-53)31-44(59)55-21-23-57(24-22-55)47(61)41-26-35(11-12-42(41)49)27-43-38-9-4-5-10-39(38)46(60)52-51-43/h4-12,25-26,28-29,32,34,58H,3,13-24,27,30-31H2,1-2H3,(H,52,60)
InChIKeyXEHCDKLUJZEYQL-UHFFFAOYSA-N
XLogP4.79
TPSA146.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.02
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-[4-[2-[4-[[1-[4-(2-ethyl-4-pyridinyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176167964
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-methylpyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168019
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168054
5-(3-ethylphenyl)-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]pyridine-3-carbonitrile
CID 176168198
4-[[4-fluoro-3-[4-[2-[4-[1-(3-fluoro-5-phenylpyridine-2-carbonyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176168350
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168500
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-fluoropyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168587
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]pyridine-3-carbonitrile
CID 176168695
4-[[3-[[4-[2-[4-[[1-[3-amino-5-(1-ethylpiperidin-3-yl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578358
tert-butyl N-[5-(3-cyclopropylphenyl)-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
CID 176579735
5-bromo-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]pyridine-3-carboxylic acid
CID 176580851
3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid
CID 176581683

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176580710) is 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(C)O)c2)c1.
What is the InChIKey of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XEHCDKLUJZEYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN8O5/c1-3-33-7-6-8-36(25-33)37-28-40(32(2)58)45(50-29-37)48(62)56-15-13-34(14-16-56)30-53-17-19-54(20-18-53)31-44(59)55-21-23-57(24-22-55)47(61)41-26-35(11-12-42(41)49)27-43-38-9-4-5-10-39(38)46(60)52-51-43/h4-12,25-26,28-29,32,34,58H,3,13-24,27,30-31H2,1-2H3,(H,52,60).
What are the key properties of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 843.02 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-(1-hydroxyethyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176580710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).