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

C21H24N2O4 — CID 5307509

IUPACethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)C1
InChIInChI=1S/C21H24N2O4/c1-2-27-21(26)16-8-5-10-22(13-16)17-18(20(25)19(17)24)23-11-9-14-6-3-4-7-15(14)12-23/h3-4,6-7,16H,2,5,8-13H2,1H3
InChIKeyZQOUPYRHYOIYGL-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.62
Rot. Bonds4

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

ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5307509) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5307509
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)C1
InChIInChI=1S/C21H24N2O4/c1-2-27-21(26)16-8-5-10-22(13-16)17-18(20(25)19(17)24)23-11-9-14-6-3-4-7-15(14)12-23/h3-4,6-7,16H,2,5,8-13H2,1H3
InChIKeyZQOUPYRHYOIYGL-UHFFFAOYSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 5308244
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-[2-({2-[benzyl(methyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 5309102
Ethyl 1-[2-({3-[benzyl(methyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3245158
Ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 20880700
Ethyl 1-{3,4-dioxo-2-[(3-phenylpropyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 20880694
Ethyl 1-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 20880696
Ethyl 1-{2-[(diphenylmethyl)amino]-3,4-dioxocyclobut-1-EN-1-YL}piperidine-3-carboxylate
CID 20880708
Ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate
CID 53952020
Ethyl 1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxopiperidine-3-carboxylate;hydrochloride
CID 70358233
ethyl 1-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidine-3-carboxylate
CID 56319464

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5307509) is ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is ZQOUPYRHYOIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-27-21(26)16-8-5-10-22(13-16)17-18(20(25)19(17)24)23-11-9-14-6-3-4-7-15(14)12-23/h3-4,6-7,16H,2,5,8-13H2,1H3.
What are the key properties of ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5307509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).