2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide

C30H37N5O5 — CID 136856631

About 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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 136856631) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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: 136856631
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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: COc1ccc(/C=N\OCC(=O)/N=N/c2c(O)n(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c3ccccc23)cc1OC
• InChI: InChI=1S/C30H37N5O5/c1-29(2)13-21-14-30(3,17-29)18-34(21)19-35-23-9-7-6-8-22(23)27(28(35)37)33-32-26(36)16-40-31-15-20-10-11-24(38-4)25(12-20)39-5/h6-12,15,21,37H,13-14,16-19H2,1-5H3/b31-15-,33-32+/t21-,30+/m0/s1
• InChIKey: MVHGNXWZSHUJNO-ANRKAEFTSA-N
• XLogP: 5.88
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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 136856631) is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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 COc1ccc(/C=N\OCC(=O)/N=N/c2c(O)n(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c3ccccc23)cc1OC.

What is the InChIKey of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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 MVHGNXWZSHUJNO-ANRKAEFTSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-29(2)13-21-14-30(3,17-29)18-34(21)19-35-23-9-7-6-8-22(23)27(28(35)37)33-32-26(36)16-40-31-15-20-10-11-24(38-4)25(12-20)39-5/h6-12,15,21,37H,13-14,16-19H2,1-5H3/b31-15-,33-32+/t21-,30+/m0/s1.

What are the key properties of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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)-(3,4-dimethoxyphenyl)methylideneamino]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 547.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]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 136856631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).