2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C22H30BNO4 — CID 178177741

IUPAC2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCCOc1cn(C2CCCC2)c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C22H30BNO4/c1-6-26-19-14-24(16-9-7-8-10-16)20(25)18-13-15(11-12-17(18)19)23-27-21(2,3)22(4,5)28-23/h11-14,16H,6-10H2,1-5H3
InChIKeyQXFWIAUZUHZTTQ-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.81
Rot. Bonds4

About 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 178177741) has the molecular formula C22H30BNO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID178177741
Molecular FormulaC22H30BNO4
Molecular Weight383.30 g/mol
Exact Mass383.23
IUPAC Name2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCCOc1cn(C2CCCC2)c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C22H30BNO4/c1-6-26-19-14-24(16-9-7-8-10-16)20(25)18-13-15(11-12-17(18)19)23-27-21(2,3)22(4,5)28-23/h11-14,16H,6-10H2,1-5H3
InChIKeyQXFWIAUZUHZTTQ-UHFFFAOYSA-N
XLogP3.81
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 178177741) is 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CCOc1cn(C2CCCC2)c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is QXFWIAUZUHZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4/c1-6-26-19-14-24(16-9-7-8-10-16)20(25)18-13-15(11-12-17(18)19)23-27-21(2,3)22(4,5)28-23/h11-14,16H,6-10H2,1-5H3.
What are the key properties of 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 383.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-ethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 178177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).