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

C21H20N2O2 — CID 51603595

IUPAC(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C21H20N2O2/c1-14-3-2-4-18-19(14)21(25)23(20(18)24)17-7-5-15(6-8-17)13-16-9-11-22-12-10-16/h2-3,5-12,14,18-19H,4,13H2,1H3/t14-,18-,19-/m1/s1
InChIKeyOREPKIFRTBQMPH-NIKGAXFTSA-N
MW332.40 g/mol
LogP3.37
Rot. Bonds3

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

(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51603595) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51603595
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C21H20N2O2/c1-14-3-2-4-18-19(14)21(25)23(20(18)24)17-7-5-15(6-8-17)13-16-9-11-22-12-10-16/h2-3,5-12,14,18-19H,4,13H2,1H3/t14-,18-,19-/m1/s1
InChIKeyOREPKIFRTBQMPH-NIKGAXFTSA-N
XLogP3.37
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.37
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 (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51603595) is (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OREPKIFRTBQMPH-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14-3-2-4-18-19(14)21(25)23(20(18)24)17-7-5-15(6-8-17)13-16-9-11-22-12-10-16/h2-3,5-12,14,18-19H,4,13H2,1H3/t14-,18-,19-/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 332.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51603595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).