2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile

C29H44N6O2Si2 — CID 161151430

About 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile

2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile (PubChem CID 161151430) has the molecular formula C29H44N6O2Si2 and a molecular weight of 564.88 g/mol. Its IUPAC name is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile
• PubChem CID: 161151430
• Molecular Formula: C29H44N6O2Si2
• Molecular Weight: 564.88 g/mol
• Exact Mass: 564.31
• IUPAC Name: 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile
• SMILES: C[C@@]12Cc3c(c(-c4nc5c(C#N)cc(N)cc5n4COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)C[C@@H]1C2
• InChI: InChI=1S/C29H44N6O2Si2/c1-29-15-21(29)13-23-25(16-29)35(19-37-9-11-39(5,6)7)33-27(23)28-32-26-20(17-30)12-22(31)14-24(26)34(28)18-36-8-10-38(2,3)4/h12,14,21H,8-11,13,15-16,18-19,31H2,1-7H3/t21-,29-/m1/s1
• InChIKey: UOSOREIXCCZFDS-ONOMSOESSA-N
• XLogP: 6.10
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.88
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile (CID 161151430) is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile is C[C@@]12Cc3c(c(-c4nc5c(C#N)cc(N)cc5n4COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)C[C@@H]1C2.

What is the InChIKey of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile?

The InChIKey is UOSOREIXCCZFDS-ONOMSOESSA-N. The full InChI is InChI=1S/C29H44N6O2Si2/c1-29-15-21(29)13-23-25(16-29)35(19-37-9-11-39(5,6)7)33-27(23)28-32-26-20(17-30)12-22(31)14-24(26)34(28)18-36-8-10-38(2,3)4/h12,14,21H,8-11,13,15-16,18-19,31H2,1-7H3/t21-,29-/m1/s1.

What are the key properties of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile?

2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile has a molecular weight of 564.88 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 161151430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).