tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

C31H39ClN6O4Si — CID 153454008

About tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 153454008) has the molecular formula C31H39ClN6O4Si and a molecular weight of 623.23 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 153454008
• Molecular Formula: C31H39ClN6O4Si
• Molecular Weight: 623.23 g/mol
• Exact Mass: 622.25
• IUPAC Name: tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C31H39ClN6O4Si/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)29(39)28-35-26-17-21(25-18-23(32)22-19-33-10-9-24(22)34-25)7-8-27(26)38(28)20-41-15-16-43(4,5)6/h7-10,17-19H,11-16,20H2,1-6H3
• InChIKey: AZLSABHTQRZUDK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.23
LogP ≤ 5	6.31
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (CID 153454008) is tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is AZLSABHTQRZUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4Si/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)29(39)28-35-26-17-21(25-18-23(32)22-19-33-10-9-24(22)34-25)7-8-27(26)38(28)20-41-15-16-43(4,5)6/h7-10,17-19H,11-16,20H2,1-6H3.

What are the key properties of tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 623.23 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 153454008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).