5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

C37H48N8O2Si — CID 153453981

About 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (PubChem CID 153453981) has the molecular formula C37H48N8O2Si and a molecular weight of 664.93 g/mol. Its IUPAC name is 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
• PubChem CID: 153453981
• Molecular Formula: C37H48N8O2Si
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.37
• IUPAC Name: 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
• SMILES: C[Si](C)(C)CCOCn1c(C(=O)NCCc2ccncc2)nc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21
• InChI: InChI=1S/C37H48N8O2Si/c1-48(2,3)23-22-47-27-45-35-9-8-29(24-34(35)43-36(45)37(46)41-18-12-28-10-15-38-16-11-28)32-25-33(30-26-39-17-13-31(30)42-32)40-14-7-21-44-19-5-4-6-20-44/h8-11,13,15-17,24-26H,4-7,12,14,18-23,27H2,1-3H3,(H,40,42)(H,41,46)
• InChIKey: LYWQXRNBVREQOX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?

The IUPAC name of 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (CID 153453981) is 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.

What is the SMILES notation for 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?

The canonical SMILES for 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is C[Si](C)(C)CCOCn1c(C(=O)NCCc2ccncc2)nc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.

What is the InChIKey of 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?

The InChIKey is LYWQXRNBVREQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O2Si/c1-48(2,3)23-22-47-27-45-35-9-8-29(24-34(35)43-36(45)37(46)41-18-12-28-10-15-38-16-11-28)32-25-33(30-26-39-17-13-31(30)42-32)40-14-7-21-44-19-5-4-6-20-44/h8-11,13,15-17,24-26H,4-7,12,14,18-23,27H2,1-3H3,(H,40,42)(H,41,46).

What are the key properties of 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?

5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide has a molecular weight of 664.93 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 153453981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).