7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole

C29H30N6O — CID 58316014

About 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole

7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole (PubChem CID 58316014) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 58316014
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole
• SMILES: Cc1nc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2o1
• InChI: InChI=1S/C29H30N6O/c1-17-33-26-21(12-13-22(27(26)36-17)25-16-31-28(35-25)20-5-2-3-6-20)18-8-10-19(11-9-18)24-15-32-29(34-24)23-7-4-14-30-23/h8-13,15-16,20,23,30H,2-7,14H2,1H3,(H,31,35)(H,32,34)/t23-/m0/s1
• InChIKey: IFKQCGHRPQVMBT-QHCPKHFHSA-N
• XLogP: 6.67
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole (CID 58316014) is 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole is Cc1nc2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3cnc(C4CCCC4)[nH]3)c2o1.

What is the InChIKey of 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole?

The InChIKey is IFKQCGHRPQVMBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N6O/c1-17-33-26-21(12-13-22(27(26)36-17)25-16-31-28(35-25)20-5-2-3-6-20)18-8-10-19(11-9-18)24-15-32-29(34-24)23-7-4-14-30-23/h8-13,15-16,20,23,30H,2-7,14H2,1H3,(H,31,35)(H,32,34)/t23-/m0/s1.

What are the key properties of 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole?

7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole has a molecular weight of 478.60 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-cyclopentyl-1H-imidazol-5-yl)-2-methyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58316014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).