3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one

C25H23N5O — CID 53301634

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C25H23N5O/c1-16-11-13-19(14-12-16)15-29-23(20-9-4-5-10-21(20)25(29)31)24-26-27-28-30(24)22-17(2)7-6-8-18(22)3/h4-14,23H,15H2,1-3H3
InChIKeyNRPDLOKSVJQQOB-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.33
Rot. Bonds4

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 53301634) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one
PubChem CID53301634
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C25H23N5O/c1-16-11-13-19(14-12-16)15-29-23(20-9-4-5-10-21(20)25(29)31)24-26-27-28-30(24)22-17(2)7-6-8-18(22)3/h4-14,23H,15H2,1-3H3
InChIKeyNRPDLOKSVJQQOB-UHFFFAOYSA-N
XLogP4.33
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175316
3-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176751
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 53300746
N-((1-phenyl-1H-tetrazol-5-yl)methyl)-2-naphthamide
CID 16799214
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
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
3-(1-isopropyl-1H-tetrazol-5-yl)-2-(4-methylbenzyl)isoindolin-1-one
CID 53301654
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-(4-hydroxyphenethyl)isoindolin-1-one
CID 53301670
3-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)-2-isopentylisoindolin-1-one
CID 53301674

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one (CID 53301634) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one is Cc1ccc(CN2C(=O)c3ccccc3C2c2nnnn2-c2c(C)cccc2C)cc1.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is NRPDLOKSVJQQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-16-11-13-19(14-12-16)15-29-23(20-9-4-5-10-21(20)25(29)31)24-26-27-28-30(24)22-17(2)7-6-8-18(22)3/h4-14,23H,15H2,1-3H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 409.49 g/mol, XLogP of 4.33, 4 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-[(4-methylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).