N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide

C26H37N5O3Si — CID 171441686

About N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide

N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide (PubChem CID 171441686) has the molecular formula C26H37N5O3Si and a molecular weight of 495.70 g/mol. Its IUPAC name is N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide
• PubChem CID: 171441686
• Molecular Formula: C26H37N5O3Si
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide
• SMILES: COc1cc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1N(C)C(C)=O
• InChI: InChI=1S/C26H37N5O3Si/c1-16(32)30(3)21-11-19-20(12-23(21)33-4)28-25(27-19)24-18-10-17-13-26(17,2)14-22(18)31(29-24)15-34-8-9-35(5,6)7/h11-12,17H,8-10,13-15H2,1-7H3,(H,27,28)/t17-,26-/m1/s1
• InChIKey: GIEVKJSUXHNSRJ-WGDIFIGCSA-N
• XLogP: 4.85
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide?

The IUPAC name of N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide (CID 171441686) is N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide.

What is the SMILES notation for N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide?

The canonical SMILES for N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide is COc1cc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1N(C)C(C)=O.

What is the InChIKey of N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide?

The InChIKey is GIEVKJSUXHNSRJ-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H37N5O3Si/c1-16(32)30(3)21-11-19-20(12-23(21)33-4)28-25(27-19)24-18-10-17-13-26(17,2)14-22(18)31(29-24)15-34-8-9-35(5,6)7/h11-12,17H,8-10,13-15H2,1-7H3,(H,27,28)/t17-,26-/m1/s1.

What are the key properties of N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide?

N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide has a molecular weight of 495.70 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 171441686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).