nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C23H43FN4O2 — CID 162432823

About nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 162432823) has the molecular formula C23H43FN4O2 and a molecular weight of 426.62 g/mol. Its IUPAC name is nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 162432823
• Molecular Formula: C23H43FN4O2
• Molecular Weight: 426.62 g/mol
• Exact Mass: 426.34
• IUPAC Name: nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
• SMILES: CCCCCCCCCOC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NC)CCC2CN1
• InChI: InChI=1S/C23H43FN4O2/c1-3-4-5-6-7-8-9-14-30-22(29)20-15-19-16-23(24,12-10-18(19)17-27-20)13-11-21(25)28-26-2/h18-20,26-27H,3-17H2,1-2H3,(H2,25,28)/t18?,19?,20?,23-/m0/s1
• InChIKey: DPOWOFLVSADDIQ-ZNHUPSQZSA-N
• XLogP: 4.04
• TPSA: 88.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 162432823) is nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCCCCCCCCOC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NC)CCC2CN1.

What is the InChIKey of nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The InChIKey is DPOWOFLVSADDIQ-ZNHUPSQZSA-N. The full InChI is InChI=1S/C23H43FN4O2/c1-3-4-5-6-7-8-9-14-30-22(29)20-15-19-16-23(24,12-10-18(19)17-27-20)13-11-21(25)28-26-2/h18-20,26-27H,3-17H2,1-2H3,(H2,25,28)/t18?,19?,20?,23-/m0/s1.

What are the key properties of nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 426.62 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).