7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

C33H34N6 — CID 122535649

About 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole

7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 122535649) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

• Compound Name: 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
• PubChem CID: 122535649
• Molecular Formula: C33H34N6
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.28
• IUPAC Name: 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
• SMILES: c1cc2c(ccc3[nH]c([C@@H]4CCCN4)nc32)cc1-c1ccc(-c2cnc([C@H]3NC4CCC3C4)[nH]2)c2c1CCC2
• InChI: InChI=1S/C33H34N6/c1-3-24-22(11-12-26(25(24)4-1)29-17-35-33(38-29)30-20-6-9-21(16-20)36-30)18-7-10-23-19(15-18)8-13-27-31(23)39-32(37-27)28-5-2-14-34-28/h7-8,10-13,15,17,20-21,28,30,34,36H,1-6,9,14,16H2,(H,35,38)(H,37,39)/t20?,21?,28-,30-/m0/s1
• InChIKey: MZEDXHQZALYGRT-DMRLUCFTSA-N
• XLogP: 6.50
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?

The IUPAC name of 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 122535649) is 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

What is the SMILES notation for 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?

The canonical SMILES for 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is c1cc2c(ccc3[nH]c([C@@H]4CCCN4)nc32)cc1-c1ccc(-c2cnc([C@H]3NC4CCC3C4)[nH]2)c2c1CCC2.

What is the InChIKey of 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?

The InChIKey is MZEDXHQZALYGRT-DMRLUCFTSA-N. The full InChI is InChI=1S/C33H34N6/c1-3-24-22(11-12-26(25(24)4-1)29-17-35-33(38-29)30-20-6-9-21(16-20)36-30)18-7-10-23-19(15-18)8-13-27-31(23)39-32(37-27)28-5-2-14-34-28/h7-8,10-13,15,17,20-21,28,30,34,36H,1-6,9,14,16H2,(H,35,38)(H,37,39)/t20?,21?,28-,30-/m0/s1.

What are the key properties of 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole?

7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 514.68 g/mol, XLogP of 6.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 122535649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).