2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

C41H46N6O3 — CID 145150381

About 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 145150381) has the molecular formula C41H46N6O3 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• PubChem CID: 145150381
• Molecular Formula: C41H46N6O3
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.36
• IUPAC Name: 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• SMILES: CC1CCC(c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c(C7CCC(C)N7C(=O)CC7CCOCC7)nc65)c4)c4c3CCC4)[nH]2)N1C=O
• InChI: InChI=1S/C41H46N6O3/c1-24-6-14-36(46(24)23-48)40-42-22-35(44-40)33-12-11-29(31-4-3-5-32(31)33)27-8-10-30-28(21-27)9-13-34-39(30)45-41(43-34)37-15-7-25(2)47(37)38(49)20-26-16-18-50-19-17-26/h8-13,21-26,36-37H,3-7,14-20H2,1-2H3,(H,42,44)(H,43,45)
• InChIKey: UHZVHWQERLOUSD-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
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-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 145150381) is 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is CC1CCC(c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c(C7CCC(C)N7C(=O)CC7CCOCC7)nc65)c4)c4c3CCC4)[nH]2)N1C=O.

What is the InChIKey of 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The InChIKey is UHZVHWQERLOUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O3/c1-24-6-14-36(46(24)23-48)40-42-22-35(44-40)33-12-11-29(31-4-3-5-32(31)33)27-8-10-30-28(21-27)9-13-34-39(30)45-41(43-34)37-15-7-25(2)47(37)38(49)20-26-16-18-50-19-17-26/h8-13,21-26,36-37H,3-7,14-20H2,1-2H3,(H,42,44)(H,43,45).

What are the key properties of 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 670.86 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 145150381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).