N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide

C64H83FN10O8 — CID 176581561

IUPACN-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)C6=CC(Cc7n[nH]c(=O)c8ccccc78)=CCC6F)CC5)CC4)CC3)C3CCCCC3)c2)CC1
InChIInChI=1S/C64H83FN10O8/c1-3-83-57-39-51(82-2)18-17-50(57)40-66-41-58(76)72-26-22-46(23-27-72)48-12-9-13-49(38-48)61(78)67-60(47-10-5-4-6-11-47)64(81)75-30-28-71(29-31-75)42-44-20-24-70(25-21-44)43-59(77)73-32-34-74(35-33-73)63(80)54-36-45(16-19-55(54)65)37-56-52-14-7-8-15-53(52)62(79)69-68-56/h7-9,12-18,36,38-39,44,46-47,55,60,66H,3-6,10-11,19-35,37,40-43H2,1-2H3,(H,67,78)(H,69,79)
InChIKeySUFMUMBSCHRUPC-UHFFFAOYSA-N
MW1139.43 g/mol
LogP5.87
Rot. Bonds19

About N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide

N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide (PubChem CID 176581561) has the molecular formula C64H83FN10O8 and a molecular weight of 1139.43 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide
PubChem CID176581561
Molecular FormulaC64H83FN10O8
Molecular Weight1139.43 g/mol
Exact Mass1138.64
IUPAC NameN-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)C6=CC(Cc7n[nH]c(=O)c8ccccc78)=CCC6F)CC5)CC4)CC3)C3CCCCC3)c2)CC1
InChIInChI=1S/C64H83FN10O8/c1-3-83-57-39-51(82-2)18-17-50(57)40-66-41-58(76)72-26-22-46(23-27-72)48-12-9-13-49(38-48)61(78)67-60(47-10-5-4-6-11-47)64(81)75-30-28-71(29-31-75)42-44-20-24-70(25-21-44)43-59(77)73-32-34-74(35-33-73)63(80)54-36-45(16-19-55(54)65)37-56-52-14-7-8-15-53(52)62(79)69-68-56/h7-9,12-18,36,38-39,44,46-47,55,60,66H,3-6,10-11,19-35,37,40-43H2,1-2H3,(H,67,78)(H,69,79)
InChIKeySUFMUMBSCHRUPC-UHFFFAOYSA-N
XLogP5.87
TPSA193.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.43
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-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]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
CID 176579111
N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578271
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
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
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
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-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde
CID 176578997
CID 176579944
CID 176579944
N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176575941
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577745
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
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide
CID 176580256

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide (CID 176581561) is N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)C6=CC(Cc7n[nH]c(=O)c8ccccc78)=CCC6F)CC5)CC4)CC3)C3CCCCC3)c2)CC1.
What is the InChIKey of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide?
The InChIKey is SUFMUMBSCHRUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83FN10O8/c1-3-83-57-39-51(82-2)18-17-50(57)40-66-41-58(76)72-26-22-46(23-27-72)48-12-9-13-49(38-48)61(78)67-60(47-10-5-4-6-11-47)64(81)75-30-28-71(29-31-75)42-44-20-24-70(25-21-44)43-59(77)73-32-34-74(35-33-73)63(80)54-36-45(16-19-55(54)65)37-56-52-14-7-8-15-53(52)62(79)69-68-56/h7-9,12-18,36,38-39,44,46-47,55,60,66H,3-6,10-11,19-35,37,40-43H2,1-2H3,(H,67,78)(H,69,79).
What are the key properties of N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide?
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide has a molecular weight of 1139.43 g/mol, XLogP of 5.87, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 176581561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).