4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C45H49FN8O6 — CID 176580040

IUPAC4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(-c2cnc(C(=O)N3CCC(OC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)c1
InChIInChI=1S/C45H49FN8O6/c1-59-34-6-4-5-30(25-34)31-26-39(47)42(48-27-31)45(58)53-17-13-33(14-18-53)60-32-11-15-51(16-12-32)28-41(55)52-19-21-54(22-20-52)44(57)37-23-29(9-10-38(37)46)24-40-35-7-2-3-8-36(35)43(56)50-49-40/h2-10,23,25-27,32-33H,11-22,24,28,47H2,1H3,(H,50,56)
InChIKeyILPOAXPEUZXBDX-UHFFFAOYSA-N
MW816.94 g/mol
LogP4.38
Rot. Bonds10

About 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176580040) has the molecular formula C45H49FN8O6 and a molecular weight of 816.94 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID176580040
Molecular FormulaC45H49FN8O6
Molecular Weight816.94 g/mol
Exact Mass816.38
IUPAC Name4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(-c2cnc(C(=O)N3CCC(OC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)c1
InChIInChI=1S/C45H49FN8O6/c1-59-34-6-4-5-30(25-34)31-26-39(47)42(48-27-31)45(58)53-17-13-33(14-18-53)60-32-11-15-51(16-12-32)28-41(55)52-19-21-54(22-20-52)44(57)37-23-29(9-10-38(37)46)24-40-35-7-2-3-8-36(35)43(56)50-49-40/h2-10,23,25-27,32-33H,11-22,24,28,47H2,1H3,(H,50,56)
InChIKeyILPOAXPEUZXBDX-UHFFFAOYSA-N
XLogP4.38
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176579922
tert-butyl N-[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]-5-phenyl-3-pyridinyl]carbamate;ethane
CID 176579235
tert-butyl N-[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]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane
CID 176579499
4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 177118998
tert-butyl N-[5-bromo-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]-3-pyridinyl]carbamate
CID 176578541
2-amino-N-[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]methyl]piperazine-1-carbonyl]-3-pyridinyl]acetamide
CID 177118826
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580676
N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]formamide
CID 176580550
tert-butyl N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamate;molecular hydrogen
CID 176578712
tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
CID 176579855

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176580040) is 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-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-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is COc1cccc(-c2cnc(C(=O)N3CCC(OC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(N)c2)c1.
What is the InChIKey of 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ILPOAXPEUZXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O6/c1-59-34-6-4-5-30(25-34)31-26-39(47)42(48-27-31)45(58)53-17-13-33(14-18-53)60-32-11-15-51(16-12-32)28-41(55)52-19-21-54(22-20-52)44(57)37-23-29(9-10-38(37)46)24-40-35-7-2-3-8-36(35)43(56)50-49-40/h2-10,23,25-27,32-33H,11-22,24,28,47H2,1H3,(H,50,56).
What are the key properties of 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 816.94 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176580040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).