2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

C26H27BrN2O4 — CID 22175983

IUPAC2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C26H27BrN2O4/c1-4-5-12-33-23-21-13-17(27)10-11-20(21)24(30)28(14-16(2)3)22(23)15-29-25(31)18-8-6-7-9-19(18)26(29)32/h6-11,13,16H,4-5,12,14-15H2,1-3H3
InChIKeyXOXOXVKNMFYDGL-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.40
Rot. Bonds8

About 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 22175983) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID22175983
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Name2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C26H27BrN2O4/c1-4-5-12-33-23-21-13-17(27)10-11-20(21)24(30)28(14-16(2)3)22(23)15-29-25(31)18-8-6-7-9-19(18)26(29)32/h6-11,13,16H,4-5,12,14-15H2,1-3H3
InChIKeyXOXOXVKNMFYDGL-UHFFFAOYSA-N
XLogP5.40
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.40
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-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 22175983) is 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is XOXOXVKNMFYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-4-5-12-33-23-21-13-17(27)10-11-20(21)24(30)28(14-16(2)3)22(23)15-29-25(31)18-8-6-7-9-19(18)26(29)32/h6-11,13,16H,4-5,12,14-15H2,1-3H3.
What are the key properties of 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 511.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22175983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).