3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate

C55H49Br2N9O5 — CID 158066822

IUPAC3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)NC4=O)ncnc21.O=C1NCc2cc(Br)ccc21
InChIInChI=1S/C27H23N7O.C20H20BrNO3.C8H6BrNO/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17;1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23;9-6-1-2-7-5(3-6)4-10-8(7)11/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35);4-10,12,17H,11H2,1-3H3;1-3H,4H2,(H,10,11)
InChIKeyFLIFZFPWHCTTFK-UHFFFAOYSA-N
MW1075.86 g/mol
LogP11.12
Rot. Bonds7

About 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate

3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 158066822) has the molecular formula C55H49Br2N9O5 and a molecular weight of 1075.86 g/mol. Its IUPAC name is 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Name3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
PubChem CID158066822
Molecular FormulaC55H49Br2N9O5
Molecular Weight1075.86 g/mol
Exact Mass1073.22
IUPAC Name3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)NC4=O)ncnc21.O=C1NCc2cc(Br)ccc21
InChIInChI=1S/C27H23N7O.C20H20BrNO3.C8H6BrNO/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17;1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23;9-6-1-2-7-5(3-6)4-10-8(7)11/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35);4-10,12,17H,11H2,1-3H3;1-3H,4H2,(H,10,11)
InChIKeyFLIFZFPWHCTTFK-UHFFFAOYSA-N
XLogP11.12
TPSA174.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.86
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(3,3,3-trifluoropropyl)carbamate
CID 161561153
1,1-dimethylethyl {(1S)-2-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]ethyl}carbamate
CID 57594575
tert-butyl N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate
CID 76613352
1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 145014985
tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
CID 157132904
8-bromo-3-(2,3-difluorophenyl)imidazo[1,5-a]pyridine;3-bromo-2-fluoro-N-(4-fluorophenyl)-6-methylbenzamide;[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]boronic acid;bis(3-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-fluoro-N-(4-fluorophenyl)-6-methylbenzamide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157145037
bis(3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-2H-isoindol-1-one);tert-butyl 1-benzyl-6-bromo-1-methyl-3-oxoisoindole-2-carboxylate;tert-butyl 6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 157865866
3-Benzyl-5-bromo-2,3-dimethylisoindol-1-one;3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dimethylisoindol-1-one;tert-butyl 1-benzyl-6-bromo-1-methyl-3-oxoisoindole-2-carboxylate
CID 158039388
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(3-methylimidazol-4-yl)-3H-isoindol-1-one;1,5-dimethylimidazole;bis(6-(3-methylimidazol-4-yl)-2,3-dihydroisoindol-1-one)
CID 158424607
5-bromo-3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one;1,3-dihydroindol-2-one;3,5-dimethyl-3-(2-methylpropyl)-1H-indol-2-one;5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one;3-methyl-1,3-dihydroindol-2-one;3-methyl-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 158486175
N-[2-(dimethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide;N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 158625682
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(3-methylimidazol-4-yl)-3H-isoindol-1-one;1,5-dimethylimidazole;methane;bis(6-(3-methylimidazol-4-yl)-2,3-dihydroisoindol-1-one)
CID 159035618

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate (CID 158066822) is 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(Cc3ccccc3)NC4=O)ncnc21.O=C1NCc2cc(Br)ccc21.
What is the InChIKey of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is FLIFZFPWHCTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O.C20H20BrNO3.C8H6BrNO/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17;1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23;9-6-1-2-7-5(3-6)4-10-8(7)11/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35);4-10,12,17H,11H2,1-3H3;1-3H,4H2,(H,10,11).
What are the key properties of 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 1075.86 g/mol, XLogP of 11.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 158066822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).