(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

C74H115N14O8Si4+ — CID 161030945

About (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (PubChem CID 161030945) has the molecular formula C74H115N14O8Si4+ and a molecular weight of 1441.17 g/mol. Its IUPAC name is (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
• PubChem CID: 161030945
• Molecular Formula: C74H115N14O8Si4+
• Molecular Weight: 1441.17 g/mol
• Exact Mass: 1439.81
• IUPAC Name: (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
• SMILES: C[C@@H](C(=O)N(C)c1cc2c(cc1C#N)nc(-c1[nH][n+](COCC[Si](C)(C)C)c3c1C[C@@H]1C[C@]1(C)C3)n2COCC[Si](C)(C)C)N1CCOCC1.C[C@@H](C(=O)N(C)c1cc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n(COCC[Si](C)(C)C)c2cc1C#N)N1CCOCC1
• InChI: InChI=1S/2C37H57N7O4Si2/c1-26(42-10-12-46-13-11-42)36(45)41(3)31-20-30-32(18-27(31)23-38)43(24-47-14-16-49(4,5)6)35(39-30)34-29-19-28-21-37(28,2)22-33(29)44(40-34)25-48-15-17-50(7,8)9;1-26(42-10-12-46-13-11-42)36(45)41(3)31-20-32-30(18-27(31)23-38)39-35(43(32)24-47-14-16-49(4,5)6)34-29-19-28-21-37(28,2)22-33(29)44(40-34)25-48-15-17-50(7,8)9/h2*18,20,26,28H,10-17,19,21-22,24-25H2,1-9H3/p+1/t2*26-,28+,37+/m00/s1
• InChIKey: GRKXSGCIBBLADX-NMXJPRRISA-O
• XLogP: 11.83
• TPSA: 223.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.17
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (CID 161030945) is (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The canonical SMILES for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is C[C@@H](C(=O)N(C)c1cc2c(cc1C#N)nc(-c1[nH][n+](COCC[Si](C)(C)C)c3c1C[C@@H]1C[C@]1(C)C3)n2COCC[Si](C)(C)C)N1CCOCC1.C[C@@H](C(=O)N(C)c1cc2nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n(COCC[Si](C)(C)C)c2cc1C#N)N1CCOCC1.

What is the InChIKey of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The InChIKey is GRKXSGCIBBLADX-NMXJPRRISA-O. The full InChI is InChI=1S/2C37H57N7O4Si2/c1-26(42-10-12-46-13-11-42)36(45)41(3)31-20-30-32(18-27(31)23-38)43(24-47-14-16-49(4,5)6)35(39-30)34-29-19-28-21-37(28,2)22-33(29)44(40-34)25-48-15-17-50(7,8)9;1-26(42-10-12-46-13-11-42)36(45)41(3)31-20-32-30(18-27(31)23-38)39-35(43(32)24-47-14-16-49(4,5)6)34-29-19-28-21-37(28,2)22-33(29)44(40-34)25-48-15-17-50(7,8)9/h2*18,20,26,28H,10-17,19,21-22,24-25H2,1-9H3/p+1/t2*26-,28+,37+/m00/s1.

What are the key properties of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide has a molecular weight of 1441.17 g/mol, XLogP of 11.83, 28 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-cyano-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 161030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).