3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid

C56H54BBrN12O8 — CID 158198074

About 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid

3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid (PubChem CID 158198074) has the molecular formula C56H54BBrN12O8 and a molecular weight of 1113.84 g/mol. Its IUPAC name is 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid
• PubChem CID: 158198074
• Molecular Formula: C56H54BBrN12O8
• Molecular Weight: 1113.84 g/mol
• Exact Mass: 1112.35
• IUPAC Name: 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid
• SMILES: O=c1n(Cc2nc(OCC3CCOC3)c3cc(-c4cccnc4)ccc3n2)c2cnccc2n1C1CC1.O=c1n(Cc2nc(OCC3CCOC3)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1.OB(O)c1cccnc1
• InChI: InChI=1S/C28H26N6O3.C23H22BrN5O3.C5H6BNO2/c35-28-33(25-14-30-10-7-24(25)34(28)21-4-5-21)15-26-31-23-6-3-19(20-2-1-9-29-13-20)12-22(23)27(32-26)37-17-18-8-11-36-16-18;24-15-1-4-18-17(9-15)22(32-13-14-6-8-31-12-14)27-21(26-18)11-28-20-10-25-7-5-19(20)29(23(28)30)16-2-3-16;8-6(9)5-2-1-3-7-4-5/h1-3,6-7,9-10,12-14,18,21H,4-5,8,11,15-17H2;1,4-5,7,9-10,14,16H,2-3,6,8,11-13H2;1-4,8-9H
• InChIKey: GAOXGPLNNGRZLL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 234.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.84
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid?

The IUPAC name of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid (CID 158198074) is 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid.

What is the SMILES notation for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid?

The canonical SMILES for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid is O=c1n(Cc2nc(OCC3CCOC3)c3cc(-c4cccnc4)ccc3n2)c2cnccc2n1C1CC1.O=c1n(Cc2nc(OCC3CCOC3)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1.OB(O)c1cccnc1.

What is the InChIKey of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid?

The InChIKey is GAOXGPLNNGRZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3.C23H22BrN5O3.C5H6BNO2/c35-28-33(25-14-30-10-7-24(25)34(28)21-4-5-21)15-26-31-23-6-3-19(20-2-1-9-29-13-20)12-22(23)27(32-26)37-17-18-8-11-36-16-18;24-15-1-4-18-17(9-15)22(32-13-14-6-8-31-12-14)27-21(26-18)11-28-20-10-25-7-5-19(20)29(23(28)30)16-2-3-16;8-6(9)5-2-1-3-7-4-5/h1-3,6-7,9-10,12-14,18,21H,4-5,8,11,15-17H2;1,4-5,7,9-10,14,16H,2-3,6,8,11-13H2;1-4,8-9H.

What are the key properties of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid?

3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid has a molecular weight of 1113.84 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;pyridin-3-ylboronic acid is sourced from PubChem (CID 158198074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).