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

C27H29BrN2O4 — CID 22175782

IUPAC2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C27H29BrN2O4/c1-5-6-13-34-23-21-14-17(28)11-12-20(21)26(33)30(16-27(2,3)4)22(23)15-29-24(31)18-9-7-8-10-19(18)25(29)32/h7-12,14H,5-6,13,15-16H2,1-4H3
InChIKeyNKLZYJIYLBXPFI-UHFFFAOYSA-N
MW525.44 g/mol
LogP5.79
Rot. Bonds7

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

2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 22175782) has the molecular formula C27H29BrN2O4 and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID22175782
Molecular FormulaC27H29BrN2O4
Molecular Weight525.44 g/mol
Exact Mass524.13
IUPAC Name2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C27H29BrN2O4/c1-5-6-13-34-23-21-14-17(28)11-12-20(21)26(33)30(16-27(2,3)4)22(23)15-29-24(31)18-9-7-8-10-19(18)25(29)32/h7-12,14H,5-6,13,15-16H2,1-4H3
InChIKeyNKLZYJIYLBXPFI-UHFFFAOYSA-N
XLogP5.79
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.79
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-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 22175782) is 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is NKLZYJIYLBXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4/c1-5-6-13-34-23-21-14-17(28)11-12-20(21)26(33)30(16-27(2,3)4)22(23)15-29-24(31)18-9-7-8-10-19(18)25(29)32/h7-12,14H,5-6,13,15-16H2,1-4H3.
What are the key properties of 2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 525.44 g/mol, XLogP of 5.79, 7 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-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22175782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).