1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone

C26H33N3O2 — CID 134332475

IUPAC1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C(=O)N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C26H33N3O2/c1-6-22-18(3)23-15-29(26(31)28-13-11-27(12-14-28)20(5)30)16-24(23)19(4)25(22)21-9-7-17(2)8-10-21/h7-10H,6,11-16H2,1-5H3
InChIKeySPBAEICHCIPZPL-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.44
Rot. Bonds2

About 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 134332475) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID134332475
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C(=O)N1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C26H33N3O2/c1-6-22-18(3)23-15-29(26(31)28-13-11-27(12-14-28)20(5)30)16-24(23)19(4)25(22)21-9-7-17(2)8-10-21/h7-10H,6,11-16H2,1-5H3
InChIKeySPBAEICHCIPZPL-UHFFFAOYSA-N
XLogP4.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-(4,4-difluoropiperidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332650
2-[2-(3,3-dimethylpyrrolidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332814
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195416
ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
CID 134332465
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332504
2-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
2-[2-(2-tert-butylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332789
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332524
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone (CID 134332475) is 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone is CCc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C(=O)N1CCN(C(C)=O)CC1)C2.
What is the InChIKey of 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is SPBAEICHCIPZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-6-22-18(3)23-15-29(26(31)28-13-11-27(12-14-28)20(5)30)16-24(23)19(4)25(22)21-9-7-17(2)8-10-21/h7-10H,6,11-16H2,1-5H3.
What are the key properties of 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 419.57 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134332475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).