4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane

C49H77FN8O4 — CID 176581316

IUPAC4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
SMILESCC.CCC.CCC.CNC(C(=O)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C41H55FN8O4.2C3H8.C2H6/c1-43-38(31-7-3-2-4-8-31)41(54)50-19-17-47(18-20-50)27-29-13-15-46(16-14-29)28-37(51)48-21-23-49(24-22-48)40(53)34-25-30(11-12-35(34)42)26-36-32-9-5-6-10-33(32)39(52)45-44-36;2*1-3-2;1-2/h5-6,9-12,25,29,31,38,43H,2-4,7-8,13-24,26-28H2,1H3,(H,45,52);2*3H2,1-2H3;1-2H3
InChIKeyLKUXTRKWGNSQSV-UHFFFAOYSA-N
MW861.21 g/mol
LogP6.82
Rot. Bonds10

About 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane

4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane (PubChem CID 176581316) has the molecular formula C49H77FN8O4 and a molecular weight of 861.21 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane.

Molecular Properties

Compound Name4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
PubChem CID176581316
Molecular FormulaC49H77FN8O4
Molecular Weight861.21 g/mol
Exact Mass860.61
IUPAC Name4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
SMILESCC.CCC.CCC.CNC(C(=O)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C41H55FN8O4.2C3H8.C2H6/c1-43-38(31-7-3-2-4-8-31)41(54)50-19-17-47(18-20-50)27-29-13-15-46(16-14-29)28-37(51)48-21-23-49(24-22-48)40(53)34-25-30(11-12-35(34)42)26-36-32-9-5-6-10-33(32)39(52)45-44-36;2*1-3-2;1-2/h5-6,9-12,25,29,31,38,43H,2-4,7-8,13-24,26-28H2,1H3,(H,45,52);2*3H2,1-2H3;1-2H3
InChIKeyLKUXTRKWGNSQSV-UHFFFAOYSA-N
XLogP6.82
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.21
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane with MolForge

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Related Compounds

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
tert-butyl 3-[3-[[(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]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
CID 177119003
benzyl N-[(1R)-1-cyclohexyl-2-[(2S,6S)-4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 177118579
benzyl N-[(1R)-1-cyclohexyl-2-[(2R,6S)-4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 177119102
tert-butyl 4-[3-[[(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]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 176579957
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
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]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 176582129
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
CID 176579944
CID 176579944
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-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177119126
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane?
The IUPAC name of 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane (CID 176581316) is 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane.
What is the SMILES notation for 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane?
The canonical SMILES for 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane is CC.CCC.CCC.CNC(C(=O)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1.
What is the InChIKey of 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane?
The InChIKey is LKUXTRKWGNSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55FN8O4.2C3H8.C2H6/c1-43-38(31-7-3-2-4-8-31)41(54)50-19-17-47(18-20-50)27-29-13-15-46(16-14-29)28-37(51)48-21-23-49(24-22-48)40(53)34-25-30(11-12-35(34)42)26-36-32-9-5-6-10-33(32)39(52)45-44-36;2*1-3-2;1-2/h5-6,9-12,25,29,31,38,43H,2-4,7-8,13-24,26-28H2,1H3,(H,45,52);2*3H2,1-2H3;1-2H3.
What are the key properties of 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane?
4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane has a molecular weight of 861.21 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane is sourced from PubChem (CID 176581316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).