[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate

C27H26N2O6S — CID 16745597

IUPAC[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate
SMILESCOC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C27H26N2O6S/c1-27(35-26(33)22-9-6-14-36-22)23(30)16-18-15-20(8-5-10-24(31)34-2)29(17-21(18)25(27)32)13-11-19-7-3-4-12-28-19/h3-4,6-7,9,12,14-17H,5,8,10-11,13H2,1-2H3
InChIKeyDIWGMDFOFPWMEA-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.81
Rot. Bonds9

About [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate

[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate (PubChem CID 16745597) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate
PubChem CID16745597
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate
SMILESCOC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C27H26N2O6S/c1-27(35-26(33)22-9-6-14-36-22)23(30)16-18-15-20(8-5-10-24(31)34-2)29(17-21(18)25(27)32)13-11-19-7-3-4-12-28-19/h3-4,6-7,9,12,14-17H,5,8,10-11,13H2,1-2H3
InChIKeyDIWGMDFOFPWMEA-UHFFFAOYSA-N
XLogP3.81
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373720
[7-Methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
CID 16745584
[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] thiophene-2-carboxylate
CID 16745596
2-Oxo-2-(thiophen-2-yl)ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2336405
Methyl 6-thiophen-3-ylpyridine-3-carboxylate
CID 155679166
6-Chloronicotinic acid [6,8-diketo-7-methyl-3-(3-thienyl)isochromen-7-yl] ester
CID 16759506
Ethyl 2-thiophen-3-ylpyridine-3-carboxylate
CID 11241779
Ethyl 2-(pyridine-2-carbonyl)thiophene-3-carboxylate
CID 12143357
Pentyl 2-pyridin-2-ylthiophene-3-carboxylate
CID 102035777
Ethyl 2-(2-thiophen-2-ylethyl)pyridine-3-carboxylate
CID 176434289
Ethyl 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxylate
CID 16000087
Ethyl 5-morpholin-4-yl-4-pyridin-2-ylthiophene-2-carboxylate
CID 16676664

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate (CID 16745597) is [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate is COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1.
What is the InChIKey of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate?
The InChIKey is DIWGMDFOFPWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-27(35-26(33)22-9-6-14-36-22)23(30)16-18-15-20(8-5-10-24(31)34-2)29(17-21(18)25(27)32)13-11-19-7-3-4-12-28-19/h3-4,6-7,9,12,14-17H,5,8,10-11,13H2,1-2H3.
What are the key properties of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate?
[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 16745597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).