tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate

C21H23N3O4 — CID 174971349

IUPACtert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(27)22-10-12-23(13-11-22)24-18(25)15-8-4-6-14-7-5-9-16(17(14)15)19(24)26/h4-9H,10-13H2,1-3H3
InChIKeyAXFMOPSRWSDXTN-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate (PubChem CID 174971349) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
PubChem CID174971349
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(27)22-10-12-23(13-11-22)24-18(25)15-8-4-6-14-7-5-9-16(17(14)15)19(24)26/h4-9H,10-13H2,1-3H3
InChIKeyAXFMOPSRWSDXTN-UHFFFAOYSA-N
XLogP2.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate (CID 174971349) is tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate?
The InChIKey is AXFMOPSRWSDXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)28-20(27)22-10-12-23(13-11-22)24-18(25)15-8-4-6-14-7-5-9-16(17(14)15)19(24)26/h4-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 174971349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).