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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)NC4=Nc5ccccc5C4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=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)
InChIKeyHYCLAJOXALVLSB-UHFFFAOYSA-N
MW594.52 g/mol
LogP4.91
Rot. Bonds4

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 NameTert-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 CID170529718
Molecular FormulaC34H39BN4O5
Molecular Weight594.52 g/mol
Exact Mass594.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)NC4=Nc5ccccc5C4)c3C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=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)
InChIKeyHYCLAJOXALVLSB-UHFFFAOYSA-N
XLogP4.91
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).

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