5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H22N2O2 — CID 2925330

IUPAC5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H22N2O2/c1-14-2-7-18-19(12-14)21(25)23(20(18)24)17-5-3-15(4-6-17)13-16-8-10-22-11-9-16/h3-6,8-11,14,18-19H,2,7,12-13H2,1H3
InChIKeyRJHNCKCYNUVAMZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.60
Rot. Bonds3

About 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2925330) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2925330
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H22N2O2/c1-14-2-7-18-19(12-14)21(25)23(20(18)24)17-5-3-15(4-6-17)13-16-8-10-22-11-9-16/h3-6,8-11,14,18-19H,2,7,12-13H2,1H3
InChIKeyRJHNCKCYNUVAMZ-UHFFFAOYSA-N
XLogP3.60
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2925330) is 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RJHNCKCYNUVAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-2-7-18-19(12-14)21(25)23(20(18)24)17-5-3-15(4-6-17)13-16-8-10-22-11-9-16/h3-6,8-11,14,18-19H,2,7,12-13H2,1H3.
What are the key properties of 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2925330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).