1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

C25H26N4O3 — CID 163588660

About 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (PubChem CID 163588660) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
• PubChem CID: 163588660
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
• SMILES: CCC(=O)N1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1
• InChI: InChI=1S/C25H26N4O3/c1-3-24(31)29-14-21-20(22(21)15-29)9-6-17-4-7-18(8-5-17)23-12-19(27-32-23)13-28-11-10-26-25(28)16(2)30/h4-5,7-8,10-12,16,20-22,30H,3,13-15H2,1-2H3/t16-,20?,21-,22+/m0/s1
• InChIKey: GNQZSHFIJRTVCL-OARUMGJZSA-N
• XLogP: 3.11
• TPSA: 84.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?

The IUPAC name of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (CID 163588660) is 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

What is the SMILES notation for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?

The canonical SMILES for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is CCC(=O)N1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1.

What is the InChIKey of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?

The InChIKey is GNQZSHFIJRTVCL-OARUMGJZSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-24(31)29-14-21-20(22(21)15-29)9-6-17-4-7-18(8-5-17)23-12-19(27-32-23)13-28-11-10-26-25(28)16(2)30/h4-5,7-8,10-12,16,20-22,30H,3,13-15H2,1-2H3/t16-,20?,21-,22+/m0/s1.

What are the key properties of 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?

1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is sourced from PubChem (CID 163588660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).