1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane

C34H54BN5O5 — CID 144594258

About 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane

1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane (PubChem CID 144594258) has the molecular formula C34H54BN5O5 and a molecular weight of 623.65 g/mol. Its IUPAC name is 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane.

Molecular Properties

• Compound Name: 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane
• PubChem CID: 144594258
• Molecular Formula: C34H54BN5O5
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.42
• IUPAC Name: 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane
• SMILES: CCC.CN1CCC2(CCc3c(-c4cnc(C5CCCN5C)[nH]4)ccc(B4OC(C)(C)C(C)(C)O4)c32)C1.COC(=O)NCC=O
• InChI: InChI=1S/C27H39BN4O2.C4H7NO3.C3H8/c1-25(2)26(3,4)34-28(33-25)20-10-9-18(19-11-12-27(23(19)20)13-15-31(5)17-27)21-16-29-24(30-21)22-8-7-14-32(22)6;1-8-4(7)5-2-3-6;1-3-2/h9-10,16,22H,7-8,11-15,17H2,1-6H3,(H,29,30);3H,2H2,1H3,(H,5,7);3H2,1-2H3
• InChIKey: RSZUWBNAVAQTSZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 109.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane?

The IUPAC name of 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane (CID 144594258) is 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane.

What is the SMILES notation for 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane?

The canonical SMILES for 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane is CCC.CN1CCC2(CCc3c(-c4cnc(C5CCCN5C)[nH]4)ccc(B4OC(C)(C)C(C)(C)O4)c32)C1.COC(=O)NCC=O.

What is the InChIKey of 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane?

The InChIKey is RSZUWBNAVAQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN4O2.C4H7NO3.C3H8/c1-25(2)26(3,4)34-28(33-25)20-10-9-18(19-11-12-27(23(19)20)13-15-31(5)17-27)21-16-29-24(30-21)22-8-7-14-32(22)6;1-8-4(7)5-2-3-6;1-3-2/h9-10,16,22H,7-8,11-15,17H2,1-6H3,(H,29,30);3H,2H2,1H3,(H,5,7);3H2,1-2H3.

What are the key properties of 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane?

1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane has a molecular weight of 623.65 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-methyl-7-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,3'-pyrrolidine];methyl N-(2-oxoethyl)carbamate;propane is sourced from PubChem (CID 144594258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).