4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

C62H62BrN5O4 — CID 159257012

About 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole (PubChem CID 159257012) has the molecular formula C62H62BrN5O4 and a molecular weight of 1021.11 g/mol. Its IUPAC name is 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole.

Molecular Properties

• Compound Name: 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• PubChem CID: 159257012
• Molecular Formula: C62H62BrN5O4
• Molecular Weight: 1021.11 g/mol
• Exact Mass: 1019.40
• IUPAC Name: 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• SMILES: BrCc1coc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CCC3C4)cc2)n1.c1ccc(COc2ccc([C@@]3(c4ccc(-c5nc(CN6CCCC6)co5)cc4)CC4CCC3C4)cc2)nc1
• InChI: InChI=1S/C33H35N3O2.C29H27BrN2O2/c1-2-16-34-29(5-1)22-37-31-14-12-27(13-15-31)33(20-24-6-9-28(33)19-24)26-10-7-25(8-11-26)32-35-30(23-38-32)21-36-17-3-4-18-36;30-17-26-19-34-28(32-26)21-5-8-22(9-6-21)29(16-20-4-7-24(29)15-20)23-10-12-27(13-11-23)33-18-25-3-1-2-14-31-25/h1-2,5,7-8,10-16,23-24,28H,3-4,6,9,17-22H2;1-3,5-6,8-14,19-20,24H,4,7,15-18H2/t24?,28?,33-;20?,24?,29-/m00/s1
• InChIKey: KWAIRXKFHYRMLR-GGRRHYQWSA-N
• XLogP: 14.33
• TPSA: 99.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.11
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?

The IUPAC name of 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole (CID 159257012) is 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole.

What is the SMILES notation for 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?

The canonical SMILES for 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole is BrCc1coc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CCC3C4)cc2)n1.c1ccc(COc2ccc([C@@]3(c4ccc(-c5nc(CN6CCCC6)co5)cc4)CC4CCC3C4)cc2)nc1.

What is the InChIKey of 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?

The InChIKey is KWAIRXKFHYRMLR-GGRRHYQWSA-N. The full InChI is InChI=1S/C33H35N3O2.C29H27BrN2O2/c1-2-16-34-29(5-1)22-37-31-14-12-27(13-15-31)33(20-24-6-9-28(33)19-24)26-10-7-25(8-11-26)32-35-30(23-38-32)21-36-17-3-4-18-36;30-17-26-19-34-28(32-26)21-5-8-22(9-6-21)29(16-20-4-7-24(29)15-20)23-10-12-27(13-11-23)33-18-25-3-1-2-14-31-25/h1-2,5,7-8,10-16,23-24,28H,3-4,6,9,17-22H2;1-3,5-6,8-14,19-20,24H,4,7,15-18H2/t24?,28?,33-;20?,24?,29-/m00/s1.

What are the key properties of 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?

4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole has a molecular weight of 1021.11 g/mol, XLogP of 14.33, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3-oxazole;2-[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole is sourced from PubChem (CID 159257012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).