2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde

C48H53N7O2 — CID 144593992

About 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde

2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 144593992) has the molecular formula C48H53N7O2 and a molecular weight of 760.00 g/mol. Its IUPAC name is 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde
• PubChem CID: 144593992
• Molecular Formula: C48H53N7O2
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.43
• IUPAC Name: 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde
• SMILES: CNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C=O)[nH]c5c4)c4c3CCC43CCCC3)c3ccccc23)[nH]1)C(C)C
• InChI: InChI=1S/C48H53N7O2/c1-29(2)44(49-3)47(57)55-25-9-13-42(55)45-50-27-40(53-45)36-18-17-34(32-10-4-5-11-33(32)36)35-16-15-31(43-37(35)20-23-48(43)21-6-7-22-48)30-14-19-38-39(26-30)52-46(51-38)41-12-8-24-54(41)28-56/h4-5,10-11,14-19,26-29,41-42,44,49H,6-9,12-13,20-25H2,1-3H3,(H,50,53)(H,51,52)
• InChIKey: YQAYASRILSIWCV-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 144593992) is 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde is CNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C=O)[nH]c5c4)c4c3CCC43CCCC3)c3ccccc23)[nH]1)C(C)C.

What is the InChIKey of 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde?

The InChIKey is YQAYASRILSIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O2/c1-29(2)44(49-3)47(57)55-25-9-13-42(55)45-50-27-40(53-45)36-18-17-34(32-10-4-5-11-33(32)36)35-16-15-31(43-37(35)20-23-48(43)21-6-7-22-48)30-14-19-38-39(26-30)52-46(51-38)41-12-8-24-54(41)28-56/h4-5,10-11,14-19,26-29,41-42,44,49H,6-9,12-13,20-25H2,1-3H3,(H,50,53)(H,51,52).

What are the key properties of 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde?

2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 760.00 g/mol, XLogP of 9.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144593992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).