2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H18N2O2 — CID 2858509

IUPAC2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C20H18N2O2/c23-19-17-3-1-2-4-18(17)20(24)22(19)16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h1-2,5-12,17-18H,3-4,13H2
InChIKeyRTFRSXJCYFWJTA-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2858509) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2858509
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C20H18N2O2/c23-19-17-3-1-2-4-18(17)20(24)22(19)16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h1-2,5-12,17-18H,3-4,13H2
InChIKeyRTFRSXJCYFWJTA-UHFFFAOYSA-N
XLogP3.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2858509) is 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RTFRSXJCYFWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-19-17-3-1-2-4-18(17)20(24)22(19)16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h1-2,5-12,17-18H,3-4,13H2.
What are the key properties of 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 318.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2858509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).