2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C44H46N8O2 — CID 90121902

About 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 90121902) has the molecular formula C44H46N8O2 and a molecular weight of 718.91 g/mol. Its IUPAC name is 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 90121902
• Molecular Formula: C44H46N8O2
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.37
• IUPAC Name: 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cccnc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H46N8O2/c1-3-50(4-2)40(34-11-6-5-7-12-34)44(54)52-26-10-15-39(52)42-47-29-37(49-42)33-22-18-31(19-23-33)30-16-20-32(21-17-30)36-28-46-41(48-36)38-14-9-25-51(38)43(53)35-13-8-24-45-27-35/h5-8,11-13,16-24,27-29,38-40H,3-4,9-10,14-15,25-26H2,1-2H3,(H,46,48)(H,47,49)/t38-,39-,40?/m0/s1
• InChIKey: IJOZJRAUGAIQHT-UCHUAQGBSA-N
• XLogP: 8.25
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 90121902) is 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cccnc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is IJOZJRAUGAIQHT-UCHUAQGBSA-N. The full InChI is InChI=1S/C44H46N8O2/c1-3-50(4-2)40(34-11-6-5-7-12-34)44(54)52-26-10-15-39(52)42-47-29-37(49-42)33-22-18-31(19-23-33)30-16-20-32(21-17-30)36-28-46-41(48-36)38-14-9-25-51(38)43(53)35-13-8-24-45-27-35/h5-8,11-13,16-24,27-29,38-40H,3-4,9-10,14-15,25-26H2,1-2H3,(H,46,48)(H,47,49)/t38-,39-,40?/m0/s1.

What are the key properties of 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 718.91 g/mol, XLogP of 8.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90121902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).