[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

C24H23BN8O4 — CID 145205528

About [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205528) has the molecular formula C24H23BN8O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205528
• Molecular Formula: C24H23BN8O4
• Molecular Weight: 498.31 g/mol
• Exact Mass: 498.19
• IUPAC Name: [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: NCCOc1cccc2c(NCc3cccc(B(O)O)c3)nc(-n3nnc4c(C(N)=O)cccc43)nc12
• InChI: InChI=1S/C24H23BN8O4/c26-10-11-37-19-9-3-7-17-21(19)29-24(33-18-8-2-6-16(22(27)34)20(18)31-32-33)30-23(17)28-13-14-4-1-5-15(12-14)25(35)36/h1-9,12,35-36H,10-11,13,26H2,(H2,27,34)(H,28,29,30)
• InChIKey: ZAJOBNYTHLPWSY-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 187.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.31
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205528) is [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is NCCOc1cccc2c(NCc3cccc(B(O)O)c3)nc(-n3nnc4c(C(N)=O)cccc43)nc12.

What is the InChIKey of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is ZAJOBNYTHLPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN8O4/c26-10-11-37-19-9-3-7-17-21(19)29-24(33-18-8-2-6-16(22(27)34)20(18)31-32-33)30-23(17)28-13-14-4-1-5-15(12-14)25(35)36/h1-9,12,35-36H,10-11,13,26H2,(H2,27,34)(H,28,29,30).

What are the key properties of [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 498.31 g/mol, XLogP of 0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).