tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

C46H70BrN5O7Si — CID 164764197

About tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 164764197) has the molecular formula C46H70BrN5O7Si and a molecular weight of 913.08 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
• PubChem CID: 164764197
• Molecular Formula: C46H70BrN5O7Si
• Molecular Weight: 913.08 g/mol
• Exact Mass: 911.42
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2)c1nc(-c2ccc3c(=O)n(CCCOCCCBr)ccc3c2)cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C46H70BrN5O7Si/c1-8-36(53)14-10-9-11-15-39(49-42(54)38-31-46(38)19-24-51(25-20-46)44(56)59-45(2,3)4)41-48-40(32-52(41)33-58-28-29-60(5,6)7)35-16-17-37-34(30-35)18-23-50(43(37)55)22-13-27-57-26-12-21-47/h16-18,23,30,32,38-39H,8-15,19-22,24-29,31,33H2,1-7H3,(H,49,54)/t38-,39+/m1/s1
• InChIKey: UMXWGTJSXYCFOZ-RGULYWFUSA-N
• XLogP: 9.49
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 164764197) is tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2)c1nc(-c2ccc3c(=O)n(CCCOCCCBr)ccc3c2)cn1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?

The InChIKey is UMXWGTJSXYCFOZ-RGULYWFUSA-N. The full InChI is InChI=1S/C46H70BrN5O7Si/c1-8-36(53)14-10-9-11-15-39(49-42(54)38-31-46(38)19-24-51(25-20-46)44(56)59-45(2,3)4)41-48-40(32-52(41)33-58-28-29-60(5,6)7)35-16-17-37-34(30-35)18-23-50(43(37)55)22-13-27-57-26-12-21-47/h16-18,23,30,32,38-39H,8-15,19-22,24-29,31,33H2,1-7H3,(H,49,54)/t38-,39+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?

tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 913.08 g/mol, XLogP of 9.49, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 164764197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).