tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate

C24H32N6O5 — CID 166142061

IUPACtert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2ccc3c(=O)n(C4CCC(=O)NC4=O)ncc3c2)CC1
InChIInChI=1S/C24H32N6O5/c1-24(2,3)35-23(34)25-8-9-28-10-12-29(13-11-28)17-4-5-18-16(14-17)15-26-30(22(18)33)19-6-7-20(31)27-21(19)32/h4-5,14-15,19H,6-13H2,1-3H3,(H,25,34)(H,27,31,32)
InChIKeyJFSINLAEYRLAIS-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.02
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate (PubChem CID 166142061) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
PubChem CID166142061
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Nametert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2ccc3c(=O)n(C4CCC(=O)NC4=O)ncc3c2)CC1
InChIInChI=1S/C24H32N6O5/c1-24(2,3)35-23(34)25-8-9-28-10-12-29(13-11-28)17-4-5-18-16(14-17)15-26-30(22(18)33)19-6-7-20(31)27-21(19)32/h4-5,14-15,19H,6-13H2,1-3H3,(H,25,34)(H,27,31,32)
InChIKeyJFSINLAEYRLAIS-UHFFFAOYSA-N
XLogP1.02
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 169012799
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate
CID 166118284
tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate
CID 167462872
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide
CID 169012824
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
CID 164540928
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
CID 169012808
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]benzamide
CID 169012817
4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 171724524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate (CID 166142061) is tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(c2ccc3c(=O)n(C4CCC(=O)NC4=O)ncc3c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is JFSINLAEYRLAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-24(2,3)35-23(34)25-8-9-28-10-12-29(13-11-28)17-4-5-18-16(14-17)15-26-30(22(18)33)19-6-7-20(31)27-21(19)32/h4-5,14-15,19H,6-13H2,1-3H3,(H,25,34)(H,27,31,32).
What are the key properties of tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 166142061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).