2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate

C41H43BBr3N5O6 — CID 160710827

About 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate

2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate (PubChem CID 160710827) has the molecular formula C41H43BBr3N5O6 and a molecular weight of 952.35 g/mol. Its IUPAC name is 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
• PubChem CID: 160710827
• Molecular Formula: C41H43BBr3N5O6
• Molecular Weight: 952.35 g/mol
• Exact Mass: 949.09
• IUPAC Name: 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
• SMILES: Brc1cc(Br)c2ccccc2n1.COC(=O)CCNc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.COC(=O)CCNc1cc(Br)c2ccccc2n1
• InChI: InChI=1S/C19H25BN2O4.C13H13BrN2O2.C9H5Br2N/c1-18(2)19(3,4)26-20(25-18)14-12-16(21-11-10-17(23)24-5)22-15-9-7-6-8-13(14)15;1-18-13(17)6-7-15-12-8-10(14)9-4-2-3-5-11(9)16-12;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h6-9,12H,10-11H2,1-5H3,(H,21,22);2-5,8H,6-7H2,1H3,(H,15,16);1-5H
• InChIKey: RRVJCBJNWWDQIM-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.35
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?

The IUPAC name of 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate (CID 160710827) is 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate.

What is the SMILES notation for 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?

The canonical SMILES for 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate is Brc1cc(Br)c2ccccc2n1.COC(=O)CCNc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.COC(=O)CCNc1cc(Br)c2ccccc2n1.

What is the InChIKey of 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?

The InChIKey is RRVJCBJNWWDQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4.C13H13BrN2O2.C9H5Br2N/c1-18(2)19(3,4)26-20(25-18)14-12-16(21-11-10-17(23)24-5)22-15-9-7-6-8-13(14)15;1-18-13(17)6-7-15-12-8-10(14)9-4-2-3-5-11(9)16-12;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h6-9,12H,10-11H2,1-5H3,(H,21,22);2-5,8H,6-7H2,1H3,(H,15,16);1-5H.

What are the key properties of 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?

2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate has a molecular weight of 952.35 g/mol, XLogP of 9.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromoquinoline;methyl 3-[(4-bromoquinolin-2-yl)amino]propanoate;methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate is sourced from PubChem (CID 160710827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).