2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

C25H27N3O3 — CID 163382013

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cc2c(c(-c3ccc(-c4nnc(C)o4)cc3)c1)C(=O)N(C(C1CC1)C(C)(C)O)C2
InChIInChI=1S/C25H27N3O3/c1-14-11-19-13-28(22(17-7-8-17)25(3,4)30)24(29)21(19)20(12-14)16-5-9-18(10-6-16)23-27-26-15(2)31-23/h5-6,9-12,17,22,30H,7-8,13H2,1-4H3
InChIKeyBOFKFJSELJLOTB-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.53
Rot. Bonds5

About 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 163382013) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID163382013
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cc2c(c(-c3ccc(-c4nnc(C)o4)cc3)c1)C(=O)N(C(C1CC1)C(C)(C)O)C2
InChIInChI=1S/C25H27N3O3/c1-14-11-19-13-28(22(17-7-8-17)25(3,4)30)24(29)21(19)20(12-14)16-5-9-18(10-6-16)23-27-26-15(2)31-23/h5-6,9-12,17,22,30H,7-8,13H2,1-4H3
InChIKeyBOFKFJSELJLOTB-UHFFFAOYSA-N
XLogP4.53
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382318
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382141
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382012
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[2-fluoro-3-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163381890
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382466
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382256
[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
CID 163382390
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
CID 163382195
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
CID 163381891
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one
CID 170942144
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-3-yl)-3H-isoindol-1-one
CID 163382306
2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
CID 163382484

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one (CID 163382013) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is Cc1cc2c(c(-c3ccc(-c4nnc(C)o4)cc3)c1)C(=O)N(C(C1CC1)C(C)(C)O)C2.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is BOFKFJSELJLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-14-11-19-13-28(22(17-7-8-17)25(3,4)30)24(29)21(19)20(12-14)16-5-9-18(10-6-16)23-27-26-15(2)31-23/h5-6,9-12,17,22,30H,7-8,13H2,1-4H3.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 417.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).