4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

C52H59N9O7 — CID 177119138

IUPAC4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(CN1CCC(OC2CCN(c3cc(Oc4cccc(C5CCCN(C(=O)C67CC(C6)C7)C5)c4)cnn3)CC2)CC1)N1CCN(C(=O)c2cccc(Oc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C52H59N9O7/c62-47(59-22-24-60(25-23-59)50(64)37-7-4-10-42(27-37)68-49-45-12-2-1-11-44(45)48(63)55-56-49)34-57-18-13-39(14-19-57)66-40-15-20-58(21-16-40)46-28-43(32-53-54-46)67-41-9-3-6-36(26-41)38-8-5-17-61(33-38)51(65)52-29-35(30-52)31-52/h1-4,6-7,9-12,26-28,32,35,38-40H,5,8,13-25,29-31,33-34H2,(H,55,63)
InChIKeyRCKAWDNGOWFJJT-UHFFFAOYSA-N
MW922.10 g/mol
LogP6.24
Rot. Bonds12

About 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (PubChem CID 177119138) has the molecular formula C52H59N9O7 and a molecular weight of 922.10 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
PubChem CID177119138
Molecular FormulaC52H59N9O7
Molecular Weight922.10 g/mol
Exact Mass921.45
IUPAC Name4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(CN1CCC(OC2CCN(c3cc(Oc4cccc(C5CCCN(C(=O)C67CC(C6)C7)C5)c4)cnn3)CC2)CC1)N1CCN(C(=O)c2cccc(Oc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C52H59N9O7/c62-47(59-22-24-60(25-23-59)50(64)37-7-4-10-42(27-37)68-49-45-12-2-1-11-44(45)48(63)55-56-49)34-57-18-13-39(14-19-57)66-40-15-20-58(21-16-40)46-28-43(32-53-54-46)67-41-9-3-6-36(26-41)38-8-5-17-61(33-38)51(65)52-29-35(30-52)31-52/h1-4,6-7,9-12,26-28,32,35,38-40H,5,8,13-25,29-31,33-34H2,(H,55,63)
InChIKeyRCKAWDNGOWFJJT-UHFFFAOYSA-N
XLogP6.24
TPSA166.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.10
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-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-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]-N-[(1R)-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]-2-fluorobenzamide
CID 176582152
4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176582277
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779
tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[(3S)-3-[3-[[(2R)-1-[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]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 177119121
3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-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]methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 176582405
4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
CID 154441497
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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176579355
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
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]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176580043
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
4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71678482

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (CID 177119138) is 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is O=C(CN1CCC(OC2CCN(c3cc(Oc4cccc(C5CCCN(C(=O)C67CC(C6)C7)C5)c4)cnn3)CC2)CC1)N1CCN(C(=O)c2cccc(Oc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The InChIKey is RCKAWDNGOWFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N9O7/c62-47(59-22-24-60(25-23-59)50(64)37-7-4-10-42(27-37)68-49-45-12-2-1-11-44(45)48(63)55-56-49)34-57-18-13-39(14-19-57)66-40-15-20-58(21-16-40)46-28-43(32-53-54-46)67-41-9-3-6-36(26-41)38-8-5-17-61(33-38)51(65)52-29-35(30-52)31-52/h1-4,6-7,9-12,26-28,32,35,38-40H,5,8,13-25,29-31,33-34H2,(H,55,63).
What are the key properties of 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one has a molecular weight of 922.10 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-[4-[1-[5-[3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-3-yl]phenoxy]pyridazin-3-yl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 177119138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).