3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

C22H30BN3O3 — CID 153382045

IUPAC3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCC1(C)OB(c2ccc3c(=O)n(C4CCN(C5CC5)CC4)cnc3c2)OC1(C)C
InChIInChI=1S/C22H30BN3O3/c1-21(2)22(3,4)29-23(28-21)15-5-8-18-19(13-15)24-14-26(20(18)27)17-9-11-25(12-10-17)16-6-7-16/h5,8,13-14,16-17H,6-7,9-12H2,1-4H3
InChIKeyYKBHYAHETGIHAA-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.49
Rot. Bonds3

About 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (PubChem CID 153382045) has the molecular formula C22H30BN3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
PubChem CID153382045
Molecular FormulaC22H30BN3O3
Molecular Weight395.31 g/mol
Exact Mass395.24
IUPAC Name3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCC1(C)OB(c2ccc3c(=O)n(C4CCN(C5CC5)CC4)cnc3c2)OC1(C)C
InChIInChI=1S/C22H30BN3O3/c1-21(2)22(3,4)29-23(28-21)15-5-8-18-19(13-15)24-14-26(20(18)27)17-9-11-25(12-10-17)16-6-7-16/h5,8,13-14,16-17H,6-7,9-12H2,1-4H3
InChIKeyYKBHYAHETGIHAA-UHFFFAOYSA-N
XLogP2.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The IUPAC name of 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (CID 153382045) is 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The canonical SMILES for 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is CC1(C)OB(c2ccc3c(=O)n(C4CCN(C5CC5)CC4)cnc3c2)OC1(C)C.
What is the InChIKey of 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The InChIKey is YKBHYAHETGIHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN3O3/c1-21(2)22(3,4)29-23(28-21)15-5-8-18-19(13-15)24-14-26(20(18)27)17-9-11-25(12-10-17)16-6-7-16/h5,8,13-14,16-17H,6-7,9-12H2,1-4H3.
What are the key properties of 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one has a molecular weight of 395.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is sourced from PubChem (CID 153382045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).