tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C36H45IN4O4SSi — CID 59447487

About tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 59447487) has the molecular formula C36H45IN4O4SSi and a molecular weight of 784.84 g/mol. Its IUPAC name is tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 59447487
• Molecular Formula: C36H45IN4O4SSi
• Molecular Weight: 784.84 g/mol
• Exact Mass: 784.20
• IUPAC Name: tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)/N=c4\sc5ccccc5n4COCC[Si](C)(C)C)c3C2)ccc1CCCI
• InChI: InChI=1S/C36H45IN4O4SSi/c1-36(2,3)45-34(43)32-26(12-10-19-37)16-17-31(38-32)40-20-18-25-11-9-13-27(28(25)23-40)33(42)39-35-41(24-44-21-22-47(4,5)6)29-14-7-8-15-30(29)46-35/h7-9,11,13-17H,10,12,18-24H2,1-6H3/b39-35-
• InChIKey: GRIANYLIDGEGRM-ICKFRXAFSA-N
• XLogP: 8.04
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 59447487) is tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)/N=c4\sc5ccccc5n4COCC[Si](C)(C)C)c3C2)ccc1CCCI.

What is the InChIKey of tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is GRIANYLIDGEGRM-ICKFRXAFSA-N. The full InChI is InChI=1S/C36H45IN4O4SSi/c1-36(2,3)45-34(43)32-26(12-10-19-37)16-17-31(38-32)40-20-18-25-11-9-13-27(28(25)23-40)33(42)39-35-41(24-44-21-22-47(4,5)6)29-14-7-8-15-30(29)46-35/h7-9,11,13-17H,10,12,18-24H2,1-6H3/b39-35-.

What are the key properties of tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 784.84 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-iodopropyl)-6-[8-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59447487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).