[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate

C24H28N2O4 — CID 16745616

IUPAC[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C24H28N2O4/c1-4-6-10-19-14-17-15-21(27)24(3,30-22(28)5-2)23(29)20(17)16-26(19)13-11-18-9-7-8-12-25-18/h7-9,12,14-16H,4-6,10-11,13H2,1-3H3
InChIKeyPUDAQALYEILFRD-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.69
Rot. Bonds8

About [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate

[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate (PubChem CID 16745616) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate.

Molecular Properties

Compound Name[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate
PubChem CID16745616
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C24H28N2O4/c1-4-6-10-19-14-17-15-21(27)24(3,30-22(28)5-2)23(29)20(17)16-26(19)13-11-18-9-7-8-12-25-18/h7-9,12,14-16H,4-6,10-11,13H2,1-3H3
InChIKeyPUDAQALYEILFRD-UHFFFAOYSA-N
XLogP3.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate?
The IUPAC name of [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate (CID 16745616) is [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate.
What is the SMILES notation for [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate?
The canonical SMILES for [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate is CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1.
What is the InChIKey of [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate?
The InChIKey is PUDAQALYEILFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-6-10-19-14-17-15-21(27)24(3,30-22(28)5-2)23(29)20(17)16-26(19)13-11-18-9-7-8-12-25-18/h7-9,12,14-16H,4-6,10-11,13H2,1-3H3.
What are the key properties of [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate?
[3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate has a molecular weight of 408.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate is sourced from PubChem (CID 16745616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).