3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one

C22H25N5O — CID 53301674

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C22H25N5O/c1-14(2)12-13-26-20(17-10-5-6-11-18(17)22(26)28)21-23-24-25-27(21)19-15(3)8-7-9-16(19)4/h5-11,14,20H,12-13H2,1-4H3
InChIKeyLWQKGYBFHTWLOS-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.87
Rot. Bonds5

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one (PubChem CID 53301674) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one
PubChem CID53301674
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C22H25N5O/c1-14(2)12-13-26-20(17-10-5-6-11-18(17)22(26)28)21-23-24-25-27(21)19-15(3)8-7-9-16(19)4/h5-11,14,20H,12-13H2,1-4H3
InChIKeyLWQKGYBFHTWLOS-UHFFFAOYSA-N
XLogP3.87
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 53300746
1-Cyclopropyl-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300791
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 53300742
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(4-methylbenzyl)isoindolin-1-one
CID 53301634
2-(3-fluorobenzyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301647
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(2-fluorophenethyl)isoindolin-1-one
CID 53301669
2-cyclopropyl-3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301675
2-(2-fluorophenethyl)-3-(1-isopropyl-1H-tetrazol-5-yl)isoindolin-1-one
CID 53301686
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[(4-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 53300744
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300782
1-(Cyclohexylmethyl)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53300787
3-(1-benzyl-1H-tetrazol-5-yl)-2-(2-methylbenzyl)isoindolin-1-one
CID 53301644

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one (CID 53301674) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one is Cc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCC(C)C.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one?
The InChIKey is LWQKGYBFHTWLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14(2)12-13-26-20(17-10-5-6-11-18(17)22(26)28)21-23-24-25-27(21)19-15(3)8-7-9-16(19)4/h5-11,14,20H,12-13H2,1-4H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one has a molecular weight of 375.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(3-methylbutyl)-3H-isoindol-1-one is sourced from PubChem (CID 53301674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).