1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C19H28BN3O2 — CID 171466617

IUPAC1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCN1CCC(n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)CC1
InChIInChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)15-7-6-14-13-21-23(17(14)12-15)16-8-10-22(5)11-9-16/h6-7,12-13,16H,8-11H2,1-5H3
InChIKeyDLRKLTYYQCOZAE-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.60
Rot. Bonds2

About 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 171466617) has the molecular formula C19H28BN3O2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID171466617
Molecular FormulaC19H28BN3O2
Molecular Weight341.26 g/mol
Exact Mass341.23
IUPAC Name1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCN1CCC(n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)CC1
InChIInChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)15-7-6-14-13-21-23(17(14)12-15)16-8-10-22(5)11-9-16/h6-7,12-13,16H,8-11H2,1-5H3
InChIKeyDLRKLTYYQCOZAE-UHFFFAOYSA-N
XLogP2.60
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.60
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 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 171466617) is 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CN1CCC(n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is DLRKLTYYQCOZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)15-7-6-14-13-21-23(17(14)12-15)16-8-10-22(5)11-9-16/h6-7,12-13,16H,8-11H2,1-5H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 341.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 171466617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).