ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C20H23N3O4 — CID 5308244

IUPACethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1
InChIInChI=1S/C20H23N3O4/c1-2-27-20(26)22-11-9-21(10-12-22)16-17(19(25)18(16)24)23-8-7-14-5-3-4-6-15(14)13-23/h3-6H,2,7-13H2,1H3
InChIKeyVXSJDGYUGNKOMR-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.12
Rot. Bonds3

About ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 5308244) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID5308244
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1
InChIInChI=1S/C20H23N3O4/c1-2-27-20(26)22-11-9-21(10-12-22)16-17(19(25)18(16)24)23-8-7-14-5-3-4-6-15(14)13-23/h3-6H,2,7-13H2,1H3
InChIKeyVXSJDGYUGNKOMR-UHFFFAOYSA-N
XLogP1.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 5308244) is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is VXSJDGYUGNKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-20(26)22-11-9-21(10-12-22)16-17(19(25)18(16)24)23-8-7-14-5-3-4-6-15(14)13-23/h3-6H,2,7-13H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5308244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).