methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C48H64N8O6 — CID 145150369

About methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one

methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 145150369) has the molecular formula C48H64N8O6 and a molecular weight of 849.09 g/mol. Its IUPAC name is methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 145150369
• Molecular Formula: C48H64N8O6
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.49
• IUPAC Name: methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)CC(C)C)nc54)c3)c3c2CCC3)[nH]1.CN.COC(N)=O.COC=O
• InChI: InChI=1S/C43H50N6O2.C2H5NO2.C2H4O2.CH5N/c1-25(2)19-38(50)48-18-6-9-36(48)42-45-34-15-11-28-21-27(10-12-30(28)40(34)47-42)29-13-14-33(32-8-5-7-31(29)32)35-23-44-41(46-35)37-22-43(16-17-43)24-49(37)39(51)20-26(3)4;1-5-2(3)4;1-4-2-3;1-2/h10-15,21,23,25-26,36-37H,5-9,16-20,22,24H2,1-4H3,(H,44,46)(H,45,47);1H3,(H2,3,4);2H,1H3;2H2,1H3
• InChIKey: YZWIJGCFDUCPAX-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 202.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 145150369) is methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)CC(C)C)nc54)c3)c3c2CCC3)[nH]1.CN.COC(N)=O.COC=O.

What is the InChIKey of methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is YZWIJGCFDUCPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O2.C2H5NO2.C2H4O2.CH5N/c1-25(2)19-38(50)48-18-6-9-36(48)42-45-34-15-11-28-21-27(10-12-30(28)40(34)47-42)29-13-14-33(32-8-5-7-31(29)32)35-23-44-41(46-35)37-22-43(16-17-43)24-49(37)39(51)20-26(3)4;1-5-2(3)4;1-4-2-3;1-2/h10-15,21,23,25-26,36-37H,5-9,16-20,22,24H2,1-4H3,(H,44,46)(H,45,47);1H3,(H2,3,4);2H,1H3;2H2,1H3.

What are the key properties of methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 849.09 g/mol, XLogP of 8.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;methyl carbamate;methyl formate;3-methyl-1-[2-[7-[7-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 145150369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).