tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one

C42H68N4O7 — CID 158036943

IUPACtert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one
SMILESCC(C)(C)C1c2ccccc2CC(=O)N1C(C)(C)C.CC(C)(C)OC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O.CC(C)N1C(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C17H25NO.C15H25NO4.C10H18N2O2/c1-16(2,3)15-13-10-8-7-9-12(13)11-14(19)18(15)17(4,5)6;1-14(2,3)10-9-11(17)16(13(10)19)8-7-12(18)20-15(4,5)6;1-6(2)12-8(13)7(10(3,4)5)11-9(12)14/h7-10,15H,11H2,1-6H3;10H,7-9H2,1-6H3;6-7H,1-5H3,(H,11,14)
InChIKeyFHWCRMMCLZIUEJ-UHFFFAOYSA-N
MW741.03 g/mol
LogP7.46
Rot. Bonds4

About tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one

tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one (PubChem CID 158036943) has the molecular formula C42H68N4O7 and a molecular weight of 741.03 g/mol. Its IUPAC name is tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Nametert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one
PubChem CID158036943
Molecular FormulaC42H68N4O7
Molecular Weight741.03 g/mol
Exact Mass740.51
IUPAC Nametert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one
SMILESCC(C)(C)C1c2ccccc2CC(=O)N1C(C)(C)C.CC(C)(C)OC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O.CC(C)N1C(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C17H25NO.C15H25NO4.C10H18N2O2/c1-16(2,3)15-13-10-8-7-9-12(13)11-14(19)18(15)17(4,5)6;1-14(2,3)10-9-11(17)16(13(10)19)8-7-12(18)20-15(4,5)6;1-6(2)12-8(13)7(10(3,4)5)11-9(12)14/h7-10,15H,11H2,1-6H3;10H,7-9H2,1-6H3;6-7H,1-5H3,(H,11,14)
InChIKeyFHWCRMMCLZIUEJ-UHFFFAOYSA-N
XLogP7.46
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.03
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one (CID 158036943) is tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one is CC(C)(C)C1c2ccccc2CC(=O)N1C(C)(C)C.CC(C)(C)OC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O.CC(C)N1C(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is FHWCRMMCLZIUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.C15H25NO4.C10H18N2O2/c1-16(2,3)15-13-10-8-7-9-12(13)11-14(19)18(15)17(4,5)6;1-14(2,3)10-9-11(17)16(13(10)19)8-7-12(18)20-15(4,5)6;1-6(2)12-8(13)7(10(3,4)5)11-9(12)14/h7-10,15H,11H2,1-6H3;10H,7-9H2,1-6H3;6-7H,1-5H3,(H,11,14).
What are the key properties of tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one?
tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 741.03 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoate;5-tert-butyl-3-propan-2-ylimidazolidine-2,4-dione;1,2-ditert-butyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).