tert-butyl N-[1-[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]cyclopropyl]carbamate

C41H53FN8O6 — CID 177119195

IUPACtert-butyl N-[1-[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]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCN(CC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)CC1
InChIInChI=1S/C41H53FN8O6/c1-40(2,3)56-39(55)43-41(12-13-41)38(54)50-18-16-47(17-19-50)26-28-10-14-46(15-11-28)27-35(51)48-20-22-49(23-21-48)37(53)32-24-29(8-9-33(32)42)25-34-30-6-4-5-7-31(30)36(52)45-44-34/h4-9,24,28H,10-23,25-27H2,1-3H3,(H,43,55)(H,45,52)
InChIKeyOUIAUDKRJSWTPW-UHFFFAOYSA-N
MW772.92 g/mol
LogP2.85
Rot. Bonds9

About tert-butyl N-[1-[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]cyclopropyl]carbamate

tert-butyl N-[1-[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]cyclopropyl]carbamate (PubChem CID 177119195) has the molecular formula C41H53FN8O6 and a molecular weight of 772.92 g/mol. Its IUPAC name is tert-butyl N-[1-[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]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[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]cyclopropyl]carbamate
PubChem CID177119195
Molecular FormulaC41H53FN8O6
Molecular Weight772.92 g/mol
Exact Mass772.41
IUPAC Nametert-butyl N-[1-[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]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCN(CC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)CC1
InChIInChI=1S/C41H53FN8O6/c1-40(2,3)56-39(55)43-41(12-13-41)38(54)50-18-16-47(17-19-50)26-28-10-14-46(15-11-28)27-35(51)48-20-22-49(23-21-48)37(53)32-24-29(8-9-33(32)42)25-34-30-6-4-5-7-31(30)36(52)45-44-34/h4-9,24,28H,10-23,25-27H2,1-3H3,(H,43,55)(H,45,52)
InChIKeyOUIAUDKRJSWTPW-UHFFFAOYSA-N
XLogP2.85
TPSA151.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.92
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[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]cyclopropyl]carbamate with MolForge

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Related Compounds

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
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
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
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
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
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
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 (1S,4R,5S)-5-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 177119183
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
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
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[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]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[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]cyclopropyl]carbamate (CID 177119195) is tert-butyl N-[1-[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]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[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]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[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]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N2CCN(CC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[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]cyclopropyl]carbamate?
The InChIKey is OUIAUDKRJSWTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53FN8O6/c1-40(2,3)56-39(55)43-41(12-13-41)38(54)50-18-16-47(17-19-50)26-28-10-14-46(15-11-28)27-35(51)48-20-22-49(23-21-48)37(53)32-24-29(8-9-33(32)42)25-34-30-6-4-5-7-31(30)36(52)45-44-34/h4-9,24,28H,10-23,25-27H2,1-3H3,(H,43,55)(H,45,52).
What are the key properties of tert-butyl N-[1-[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]cyclopropyl]carbamate?
tert-butyl N-[1-[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]cyclopropyl]carbamate has a molecular weight of 772.92 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[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]cyclopropyl]carbamate is sourced from PubChem (CID 177119195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).