2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

C24H44FN5O4 — CID 166923756

IUPAC2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCC(CC)COC(=O)C1CC2CC(F)(CC/C(=N/N)NN)CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44FN5O4/c1-6-16(7-2)15-33-21(31)19-12-18-13-24(25,11-9-20(28-26)29-27)10-8-17(18)14-30(19)22(32)34-23(3,4)5/h16-19H,6-15,26-27H2,1-5H3,(H,28,29)
InChIKeyAKXGQCQWBPVLHL-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.62
Rot. Bonds8

About 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (PubChem CID 166923756) has the molecular formula C24H44FN5O4 and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
PubChem CID166923756
Molecular FormulaC24H44FN5O4
Molecular Weight485.65 g/mol
Exact Mass485.34
IUPAC Name2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCC(CC)COC(=O)C1CC2CC(F)(CC/C(=N/N)NN)CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44FN5O4/c1-6-16(7-2)15-33-21(31)19-12-18-13-24(25,11-9-20(28-26)29-27)10-8-17(18)14-30(19)22(32)34-23(3,4)5/h16-19H,6-15,26-27H2,1-5H3,(H,28,29)
InChIKeyAKXGQCQWBPVLHL-UHFFFAOYSA-N
XLogP3.62
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (CID 166923756) is 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is CCC(CC)COC(=O)C1CC2CC(F)(CC/C(=N/N)NN)CCC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The InChIKey is AKXGQCQWBPVLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FN5O4/c1-6-16(7-2)15-33-21(31)19-12-18-13-24(25,11-9-20(28-26)29-27)10-8-17(18)14-30(19)22(32)34-23(3,4)5/h16-19H,6-15,26-27H2,1-5H3,(H,28,29).
What are the key properties of 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate has a molecular weight of 485.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 166923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).