2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole

C44H48N6 — CID 90385475

About 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole (PubChem CID 90385475) has the molecular formula C44H48N6 and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole
• PubChem CID: 90385475
• Molecular Formula: C44H48N6
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.39
• IUPAC Name: 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole
• SMILES: C[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@H](C)CN7)[nH]6)c6c5C5CCC6C5)c5c4C4CCC5C4)cc3)[nH]2)C1
• InChI: InChI=1S/C44H48N6/c1-23-15-35(45-19-23)43-47-21-37(49-43)26-5-3-25(4-6-26)31-11-12-32(40-28-8-7-27(17-28)39(31)40)33-13-14-34(42-30-10-9-29(18-30)41(33)42)38-22-48-44(50-38)36-16-24(2)20-46-36/h3-6,11-14,21-24,27-30,35-36,45-46H,7-10,15-20H2,1-2H3,(H,47,49)(H,48,50)/t23-,24-,27?,28?,29?,30?,35-,36-/m0/s1
• InChIKey: HECOGOFGYGLLRN-KYFOUWEXSA-N
• XLogP: 9.87
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole?

The IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole (CID 90385475) is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole.

What is the SMILES notation for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole?

The canonical SMILES for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole is C[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@H](C)CN7)[nH]6)c6c5C5CCC6C5)c5c4C4CCC5C4)cc3)[nH]2)C1.

What is the InChIKey of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole?

The InChIKey is HECOGOFGYGLLRN-KYFOUWEXSA-N. The full InChI is InChI=1S/C44H48N6/c1-23-15-35(45-19-23)43-47-21-37(49-43)26-5-3-25(4-6-26)31-11-12-32(40-28-8-7-27(17-28)39(31)40)33-13-14-34(42-30-10-9-29(18-30)41(33)42)38-22-48-44(50-38)36-16-24(2)20-46-36/h3-6,11-14,21-24,27-30,35-36,45-46H,7-10,15-20H2,1-2H3,(H,47,49)(H,48,50)/t23-,24-,27?,28?,29?,30?,35-,36-/m0/s1.

What are the key properties of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole?

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole has a molecular weight of 660.91 g/mol, XLogP of 9.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[6-[6-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole is sourced from PubChem (CID 90385475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).