[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate

C33H32N2O6 — CID 16745686

IUPAC[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate
SMILESCCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C33H32N2O6/c1-4-5-10-24-20-26-27(21-35(24)18-16-23-9-6-7-17-34-23)30(36)33(2,31(37)29(26)28-11-8-19-40-28)41-32(38)22-12-14-25(39-3)15-13-22/h6-9,11-15,17,19-21H,4-5,10,16,18H2,1-3H3
InChIKeySVRRWFHFTWOPKQ-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.72
Rot. Bonds10

About [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate

[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate (PubChem CID 16745686) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate
PubChem CID16745686
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Name[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate
SMILESCCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1
InChIInChI=1S/C33H32N2O6/c1-4-5-10-24-20-26-27(21-35(24)18-16-23-9-6-7-17-34-23)30(36)33(2,31(37)29(26)28-11-8-19-40-28)41-32(38)22-12-14-25(39-3)15-13-22/h6-9,11-15,17,19-21H,4-5,10,16,18H2,1-3H3
InChIKeySVRRWFHFTWOPKQ-UHFFFAOYSA-N
XLogP5.72
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.72
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 [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate?
The IUPAC name of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate (CID 16745686) is [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate?
The canonical SMILES for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate is CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1.
What is the InChIKey of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate?
The InChIKey is SVRRWFHFTWOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-4-5-10-24-20-26-27(21-35(24)18-16-23-9-6-7-17-34-23)30(36)33(2,31(37)29(26)28-11-8-19-40-28)41-32(38)22-12-14-25(39-3)15-13-22/h6-9,11-15,17,19-21H,4-5,10,16,18H2,1-3H3.
What are the key properties of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate?
[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate has a molecular weight of 552.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 16745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).