methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate

C16H17NO5 — CID 102474859

IUPACmethyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C16H17NO5/c1-21-15(19)10-12(18)9-14-13-6-4-3-5-11(13)7-8-17(14)16(20)22-2/h3-8,14H,9-10H2,1-2H3
InChIKeyGNHKLWQPLYDPMR-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate

methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate (PubChem CID 102474859) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
PubChem CID102474859
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C16H17NO5/c1-21-15(19)10-12(18)9-14-13-6-4-3-5-11(13)7-8-17(14)16(20)22-2/h3-8,14H,9-10H2,1-2H3
InChIKeyGNHKLWQPLYDPMR-UHFFFAOYSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
CID 16759318
methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759320
methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759036
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759321
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
methyl 1-(2-methoxy-2-oxoethyl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759317
methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759322
dimethyl 2-(3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759855
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
dimethyl 2-(2-methoxycarbonyl-3-prop-1-enyl-1H-isoquinolin-1-yl)propanedioate
CID 49858687

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate (CID 102474859) is methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate is COC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)OC.
What is the InChIKey of methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is GNHKLWQPLYDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-21-15(19)10-12(18)9-14-13-6-4-3-5-11(13)7-8-17(14)16(20)22-2/h3-8,14H,9-10H2,1-2H3.
What are the key properties of methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate?
methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 102474859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).