2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione

C28H24N2O4 — CID 68518411

IUPAC2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione
SMILESCOc1ccc2c(OCCCN3C(=O)c4ccccc4C3=O)nc(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C28H24N2O4/c1-18-25(19-9-4-3-5-10-19)24-17-20(33-2)13-14-21(24)26(29-18)34-16-8-15-30-27(31)22-11-6-7-12-23(22)28(30)32/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeySGXUHRXJOWVYLP-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.28
Rot. Bonds7

About 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione

2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione (PubChem CID 68518411) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione
PubChem CID68518411
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione
SMILESCOc1ccc2c(OCCCN3C(=O)c4ccccc4C3=O)nc(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C28H24N2O4/c1-18-25(19-9-4-3-5-10-19)24-17-20(33-2)13-14-21(24)26(29-18)34-16-8-15-30-27(31)22-11-6-7-12-23(22)28(30)32/h3-7,9-14,17H,8,15-16H2,1-2H3
InChIKeySGXUHRXJOWVYLP-UHFFFAOYSA-N
XLogP5.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione (CID 68518411) is 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione is COc1ccc2c(OCCCN3C(=O)c4ccccc4C3=O)nc(C)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione?
The InChIKey is SGXUHRXJOWVYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-18-25(19-9-4-3-5-10-19)24-17-20(33-2)13-14-21(24)26(29-18)34-16-8-15-30-27(31)22-11-6-7-12-23(22)28(30)32/h3-7,9-14,17H,8,15-16H2,1-2H3.
What are the key properties of 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione?
2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methoxy-3-methyl-4-phenylisoquinolin-1-yl)oxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 68518411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).