4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate

C25H26N2O6 — CID 16745590

IUPAC4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O
InChIInChI=1S/C25H26N2O6/c1-25(33-23(30)9-8-22(29)32-2)21(28)14-17-13-20(16-6-7-16)27(15-19(17)24(25)31)12-10-18-5-3-4-11-26-18/h3-5,11,13-16H,6-10,12H2,1-2H3
InChIKeyWHFJXHKETRMVFW-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.45
Rot. Bonds8

About 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate

4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate (PubChem CID 16745590) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate
PubChem CID16745590
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O
InChIInChI=1S/C25H26N2O6/c1-25(33-23(30)9-8-22(29)32-2)21(28)14-17-13-20(16-6-7-16)27(15-19(17)24(25)31)12-10-18-5-3-4-11-26-18/h3-5,11,13-16H,6-10,12H2,1-2H3
InChIKeyWHFJXHKETRMVFW-UHFFFAOYSA-N
XLogP2.45
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate (CID 16745590) is 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O.
What is the InChIKey of 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate?
The InChIKey is WHFJXHKETRMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-25(33-23(30)9-8-22(29)32-2)21(28)14-17-13-20(16-6-7-16)27(15-19(17)24(25)31)12-10-18-5-3-4-11-26-18/h3-5,11,13-16H,6-10,12H2,1-2H3.
What are the key properties of 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate?
4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate has a molecular weight of 450.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 16745590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).