3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C27H25N3O3 — CID 110546385

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-2-33-23-12-10-20(11-13-23)24-25(29-16-14-19-7-3-4-8-21(19)17-29)27(32)30(26(24)31)18-22-9-5-6-15-28-22/h3-13,15H,2,14,16-18H2,1H3
InChIKeyVEMJHFKYODBDQJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.82
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110546385) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110546385
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-2-33-23-12-10-20(11-13-23)24-25(29-16-14-19-7-3-4-8-21(19)17-29)27(32)30(26(24)31)18-22-9-5-6-15-28-22/h3-13,15H,2,14,16-18H2,1H3
InChIKeyVEMJHFKYODBDQJ-UHFFFAOYSA-N
XLogP3.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562439
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
3-morpholin-4-yl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576493
3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556081
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110551488
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556060
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576489
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547239

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110546385) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is VEMJHFKYODBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-33-23-12-10-20(11-13-23)24-25(29-16-14-19-7-3-4-8-21(19)17-29)27(32)30(26(24)31)18-22-9-5-6-15-28-22/h3-13,15H,2,14,16-18H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 439.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).