5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one

C21H25BN2O3 — CID 66606612

IUPAC5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(c1cncc(B3OC(C)(C)C(C)(C)O3)c1C)C2=O
InChIInChI=1S/C21H25BN2O3/c1-13-7-8-16-15(9-13)12-24(19(16)25)18-11-23-10-17(14(18)2)22-26-20(3,4)21(5,6)27-22/h7-11H,12H2,1-6H3
InChIKeyNUKCUPLEUFHISA-UHFFFAOYSA-N
MW364.25 g/mol
LogP3.16
Rot. Bonds2

About 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one

5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one (PubChem CID 66606612) has the molecular formula C21H25BN2O3 and a molecular weight of 364.25 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one
PubChem CID66606612
Molecular FormulaC21H25BN2O3
Molecular Weight364.25 g/mol
Exact Mass364.20
IUPAC Name5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(c1cncc(B3OC(C)(C)C(C)(C)O3)c1C)C2=O
InChIInChI=1S/C21H25BN2O3/c1-13-7-8-16-15(9-13)12-24(19(16)25)18-11-23-10-17(14(18)2)22-26-20(3,4)21(5,6)27-22/h7-11H,12H2,1-6H3
InChIKeyNUKCUPLEUFHISA-UHFFFAOYSA-N
XLogP3.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one (CID 66606612) is 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one is Cc1ccc2c(c1)CN(c1cncc(B3OC(C)(C)C(C)(C)O3)c1C)C2=O.
What is the InChIKey of 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one?
The InChIKey is NUKCUPLEUFHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O3/c1-13-7-8-16-15(9-13)12-24(19(16)25)18-11-23-10-17(14(18)2)22-26-20(3,4)21(5,6)27-22/h7-11H,12H2,1-6H3.
What are the key properties of 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one?
5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one has a molecular weight of 364.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 66606612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).