N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine

C28H37N5O — CID 70843482

About N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine

N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 70843482) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
• PubChem CID: 70843482
• Molecular Formula: C28H37N5O
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.30
• IUPAC Name: N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
• SMILES: CCCNCc1nc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)(CC2)CC3)co1
• InChI: InChI=1S/C28H37N5O/c1-2-15-29-18-25-33-24(19-34-25)28-12-9-27(10-13-28,11-14-28)21-7-5-20(6-8-21)23-17-31-26(32-23)22-4-3-16-30-22/h5-8,17,19,22,29-30H,2-4,9-16,18H2,1H3,(H,31,32)/t22-,27?,28?/m0/s1
• InChIKey: SHLDOUVFXQHKOB-ZJOVHXHXSA-N
• XLogP: 5.53
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine?

The IUPAC name of N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 70843482) is N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine.

What is the SMILES notation for N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine?

The canonical SMILES for N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)(CC2)CC3)co1.

What is the InChIKey of N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine?

The InChIKey is SHLDOUVFXQHKOB-ZJOVHXHXSA-N. The full InChI is InChI=1S/C28H37N5O/c1-2-15-29-18-25-33-24(19-34-25)28-12-9-27(10-13-28,11-14-28)21-7-5-20(6-8-21)23-17-31-26(32-23)22-4-3-16-30-22/h5-8,17,19,22,29-30H,2-4,9-16,18H2,1H3,(H,31,32)/t22-,27?,28?/m0/s1.

What are the key properties of N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine?

N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 459.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 70843482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).