ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H23NO5 — CID 10711698

IUPACethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-4-23-17(21)15(12(3)20)16-14-9-7-6-8-13(14)10-11-19(16)18(22)24-5-2/h6-9,15-16H,4-5,10-11H2,1-3H3
InChIKeyNVXQOLZTBXUJKU-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.51
Rot. Bonds5

About ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10711698) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10711698
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-4-23-17(21)15(12(3)20)16-14-9-7-6-8-13(14)10-11-19(16)18(22)24-5-2/h6-9,15-16H,4-5,10-11H2,1-3H3
InChIKeyNVXQOLZTBXUJKU-UHFFFAOYSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 16759312
dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
CID 16759318
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759321
2-((3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 2761615
2-[(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid
CID 7009763
3-{2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}propanoic acid
CID 66832941
methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
CID 24867705
ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 44825794

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10711698) is ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(=O)OCC.
What is the InChIKey of ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NVXQOLZTBXUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-23-17(21)15(12(3)20)16-14-9-7-6-8-13(14)10-11-19(16)18(22)24-5-2/h6-9,15-16H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).