[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

C27H26N2O4S — CID 16745584

IUPAC[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O
InChIInChI=1S/C27H26N2O4S/c1-27(33-26(32)18-6-2-3-7-18)24(30)15-20-14-23(19-10-13-34-17-19)29(16-22(20)25(27)31)12-9-21-8-4-5-11-28-21/h4-5,8,10-11,13-18H,2-3,6-7,9,12H2,1H3
InChIKeyKZWVGCBHFGQCMQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.50
Rot. Bonds6

About [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate (PubChem CID 16745584) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
PubChem CID16745584
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O
InChIInChI=1S/C27H26N2O4S/c1-27(33-26(32)18-6-2-3-7-18)24(30)15-20-14-23(19-10-13-34-17-19)29(16-22(20)25(27)31)12-9-21-8-4-5-11-28-21/h4-5,8,10-11,13-18H,2-3,6-7,9,12H2,1H3
InChIKeyKZWVGCBHFGQCMQ-UHFFFAOYSA-N
XLogP4.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The IUPAC name of [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate (CID 16745584) is [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate.
What is the SMILES notation for [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The canonical SMILES for [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate is CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O.
What is the InChIKey of [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The InChIKey is KZWVGCBHFGQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-27(33-26(32)18-6-2-3-7-18)24(30)15-20-14-23(19-10-13-34-17-19)29(16-22(20)25(27)31)12-9-21-8-4-5-11-28-21/h4-5,8,10-11,13-18H,2-3,6-7,9,12H2,1H3.
What are the key properties of [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
[7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate is sourced from PubChem (CID 16745584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).