5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

C34H30N6 — CID 126669833

About 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (PubChem CID 126669833) has the molecular formula C34H30N6 and a molecular weight of 522.66 g/mol. Its IUPAC name is 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
• PubChem CID: 126669833
• Molecular Formula: C34H30N6
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.25
• IUPAC Name: 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
• SMILES: C(C#Cc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1-c1ccc2ccccc2c1)#Cc1cnc([C@@H]2CCCN2)[nH]1
• InChI: InChI=1S/C34H30N6/c1-2-9-25-19-26(15-13-23(25)7-1)29-20-27(32-22-38-34(40-32)31-12-6-18-36-31)16-14-24(29)8-3-4-10-28-21-37-33(39-28)30-11-5-17-35-30/h1-2,7,9,13-16,19-22,30-31,35-36H,5-6,11-12,17-18H2,(H,37,39)(H,38,40)/t30-,31-/m0/s1
• InChIKey: IAPXPPPHCFDFOM-CONSDPRKSA-N
• XLogP: 5.87
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?

The IUPAC name of 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (CID 126669833) is 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

What is the SMILES notation for 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?

The canonical SMILES for 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is C(C#Cc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1-c1ccc2ccccc2c1)#Cc1cnc([C@@H]2CCCN2)[nH]1.

What is the InChIKey of 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?

The InChIKey is IAPXPPPHCFDFOM-CONSDPRKSA-N. The full InChI is InChI=1S/C34H30N6/c1-2-9-25-19-26(15-13-23(25)7-1)29-20-27(32-22-38-34(40-32)31-12-6-18-36-31)16-14-24(29)8-3-4-10-28-21-37-33(39-28)30-11-5-17-35-30/h1-2,7,9,13-16,19-22,30-31,35-36H,5-6,11-12,17-18H2,(H,37,39)(H,38,40)/t30-,31-/m0/s1.

What are the key properties of 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?

5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole has a molecular weight of 522.66 g/mol, XLogP of 5.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-naphthalen-2-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 126669833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).