tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C34H39BN4O5 — CID 170529718

About tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 170529718) has the molecular formula C34H39BN4O5 and a molecular weight of 594.52 g/mol. Its IUPAC name is tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• PubChem CID: 170529718
• Molecular Formula: C34H39BN4O5
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.30
• IUPAC Name: tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)NC4=Nc5ccccc5C4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C34H39BN4O5/c1-32(2,3)42-31(41)29-25(35-43-33(4,5)34(6,7)44-35)15-16-28(38-29)39-18-17-21-12-10-13-23(24(21)20-39)30(40)37-27-19-22-11-8-9-14-26(22)36-27/h8-16H,17-20H2,1-7H3,(H,36,37,40)
• InChIKey: HYCLAJOXALVLSB-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 170529718) is tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)NC4=Nc5ccccc5C4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The InChIKey is HYCLAJOXALVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BN4O5/c1-32(2,3)42-31(41)29-25(35-43-33(4,5)34(6,7)44-35)15-16-28(38-29)39-18-17-21-12-10-13-23(24(21)20-39)30(40)37-27-19-22-11-8-9-14-26(22)36-27/h8-16H,17-20H2,1-7H3,(H,36,37,40).

What are the key properties of tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 594.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(3H-indol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 170529718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).