2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

C20H28BNO5 — CID 155697737

IUPAC2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C
InChIInChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23/h6-9,14,23H,5,10-13H2,1-4H3
InChIKeyBRUUFUUOXSINRN-UHFFFAOYSA-N
MW373.26 g/mol
LogP1.70
Rot. Bonds7

About 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (PubChem CID 155697737) has the molecular formula C20H28BNO5 and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
PubChem CID155697737
Molecular FormulaC20H28BNO5
Molecular Weight373.26 g/mol
Exact Mass373.21
IUPAC Name2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
SMILESCC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C
InChIInChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23/h6-9,14,23H,5,10-13H2,1-4H3
InChIKeyBRUUFUUOXSINRN-UHFFFAOYSA-N
XLogP1.70
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The IUPAC name of 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one (CID 155697737) is 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is CC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C.
What is the InChIKey of 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
The InChIKey is BRUUFUUOXSINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO5/c1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23/h6-9,14,23H,5,10-13H2,1-4H3.
What are the key properties of 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one?
2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one has a molecular weight of 373.26 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 155697737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).