N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine

C28H32N4O3 — CID 159950672

About N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine

N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine (PubChem CID 159950672) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
• PubChem CID: 159950672
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
• SMILES: O=[N+]([O-])c1ccc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5ccccc5)o4)[C@H]2C3)cc1
• InChI: InChI=1S/C28H32N4O3/c33-32(34)24-12-10-23(11-13-24)31-18-19-14-22(26(31)15-19)16-21-8-4-5-9-25(21)30-28-29-17-27(35-28)20-6-2-1-3-7-20/h1-3,6-7,10-13,17,19,21-22,25-26H,4-5,8-9,14-16,18H2,(H,29,30)/t19-,21+,22-,25-,26-/m1/s1
• InChIKey: OCBLGVZZWUMEOQ-ZMJYYMGBSA-N
• XLogP: 6.53
• TPSA: 84.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The IUPAC name of N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine (CID 159950672) is N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine.

What is the SMILES notation for N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The canonical SMILES for N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine is O=[N+]([O-])c1ccc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5ccccc5)o4)[C@H]2C3)cc1.

What is the InChIKey of N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

The InChIKey is OCBLGVZZWUMEOQ-ZMJYYMGBSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-32(34)24-12-10-23(11-13-24)31-18-19-14-22(26(31)15-19)16-21-8-4-5-9-25(21)30-28-29-17-27(35-28)20-6-2-1-3-7-20/h1-3,6-7,10-13,17,19,21-22,25-26H,4-5,8-9,14-16,18H2,(H,29,30)/t19-,21+,22-,25-,26-/m1/s1.

What are the key properties of N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine?

N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine has a molecular weight of 472.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine is sourced from PubChem (CID 159950672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).