2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide

C28H33N5O3 — CID 136806356

About 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide

2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide (PubChem CID 136806356) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide.

Molecular Properties

• Compound Name: 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide
• PubChem CID: 136806356
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide
• SMILES: CC1(C)C[C@H]2C[C@@](C)(CN2Cn2c(O)c(/N=N/C(=O)CO/N=C\c3ccccc3)c3ccccc32)C1
• InChI: InChI=1S/C28H33N5O3/c1-27(2)13-21-14-28(3,17-27)18-32(21)19-33-23-12-8-7-11-22(23)25(26(33)35)31-30-24(34)16-36-29-15-20-9-5-4-6-10-20/h4-12,15,21,35H,13-14,16-19H2,1-3H3/b29-15-,31-30+/t21-,28+/m0/s1
• InChIKey: FUPJALYFGXBULW-BTOMWSRNSA-N
• XLogP: 5.87
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide?

The IUPAC name of 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide (CID 136806356) is 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide.

What is the SMILES notation for 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide?

The canonical SMILES for 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide is CC1(C)C[C@H]2C[C@@](C)(CN2Cn2c(O)c(/N=N/C(=O)CO/N=C\c3ccccc3)c3ccccc32)C1.

What is the InChIKey of 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide?

The InChIKey is FUPJALYFGXBULW-BTOMWSRNSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-27(2)13-21-14-28(3,17-27)18-32(21)19-33-23-12-8-7-11-22(23)25(26(33)35)31-30-24(34)16-36-29-15-20-9-5-4-6-10-20/h4-12,15,21,35H,13-14,16-19H2,1-3H3/b29-15-,31-30+/t21-,28+/m0/s1.

What are the key properties of 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide?

2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide has a molecular weight of 487.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-benzylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide is sourced from PubChem (CID 136806356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).