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-carboxylic acid

C47H51FN8O6 — CID 176581916

IUPAC5-(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-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C47H51FN8O6/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62)
InChIKeySBNNPTXNRAISIU-UHFFFAOYSA-N
MW842.97 g/mol
LogP4.43
Rot. Bonds11

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 176581916) has the molecular formula C47H51FN8O6 and a molecular weight of 842.97 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-(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-carboxylic acid
PubChem CID176581916
Molecular FormulaC47H51FN8O6
Molecular Weight842.97 g/mol
Exact Mass842.39
IUPAC Name5-(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-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C47H51FN8O6/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62)
InChIKeySBNNPTXNRAISIU-UHFFFAOYSA-N
XLogP4.43
TPSA163.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500842.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-carboxylic acid with MolForge

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Related Compounds

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)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
4-[[3-[4-[2-[4-[[1-[3-(dimethylamino)-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 176168863
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
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
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
3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
CID 176582677
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]-N-methylpyridine-3-carboxamide
CID 177118654
benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177118658

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 176581916) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is SBNNPTXNRAISIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51FN8O6/c1-2-31-6-5-7-34(24-31)35-27-39(47(61)62)43(49-28-35)46(60)55-14-12-32(13-15-55)29-52-16-18-53(19-17-52)30-42(57)54-20-22-56(23-21-54)45(59)38-25-33(10-11-40(38)48)26-41-36-8-3-4-9-37(36)44(58)51-50-41/h3-11,24-25,27-28,32H,2,12-23,26,29-30H2,1H3,(H,51,58)(H,61,62).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 842.97 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 176581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).