(3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate

C50H64BBrN8O10 — CID 161239091

About (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate

(3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate (PubChem CID 161239091) has the molecular formula C50H64BBrN8O10 and a molecular weight of 1027.82 g/mol. Its IUPAC name is (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate.

Molecular Properties

• Compound Name: (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
• PubChem CID: 161239091
• Molecular Formula: C50H64BBrN8O10
• Molecular Weight: 1027.82 g/mol
• Exact Mass: 1026.40
• IUPAC Name: (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
• SMILES: CC(=O)Oc1ccc2ncc(-c3cnn(CCN(C)C(=O)OC(C)(C)C)c3)cc2c1.CC(=O)Oc1ccc2ncc(Br)cc2c1.CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H26N4O4.C17H30BN3O4.C11H8BrNO2/c1-15(27)29-19-6-7-20-16(11-19)10-17(12-23-20)18-13-24-26(14-18)9-8-25(5)21(28)30-22(2,3)4;1-15(2,3)23-14(22)20(8)9-10-21-12-13(11-19-21)18-24-16(4,5)17(6,7)25-18;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h6-7,10-14H,8-9H2,1-5H3;11-12H,9-10H2,1-8H3;2-6H,1H3
• InChIKey: UZTLJDNKKMRYJX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 191.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.82
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?

The IUPAC name of (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate (CID 161239091) is (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate.

What is the SMILES notation for (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?

The canonical SMILES for (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate is CC(=O)Oc1ccc2ncc(-c3cnn(CCN(C)C(=O)OC(C)(C)C)c3)cc2c1.CC(=O)Oc1ccc2ncc(Br)cc2c1.CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?

The InChIKey is UZTLJDNKKMRYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4.C17H30BN3O4.C11H8BrNO2/c1-15(27)29-19-6-7-20-16(11-19)10-17(12-23-20)18-13-24-26(14-18)9-8-25(5)21(28)30-22(2,3)4;1-15(2,3)23-14(22)20(8)9-10-21-12-13(11-19-21)18-24-16(4,5)17(6,7)25-18;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h6-7,10-14H,8-9H2,1-5H3;11-12H,9-10H2,1-8H3;2-6H,1H3.

What are the key properties of (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?

(3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate has a molecular weight of 1027.82 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate is sourced from PubChem (CID 161239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).