6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate

C23H28FN3O4 — CID 11582757

IUPAC6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H28FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,13,16H,9-12,14H2,1-4H3/t16-,23-/m0/s1
InChIKeyQZENTIAVZXGWRX-HJPURHCSSA-N
MW429.49 g/mol
LogP3.53
Rot. Bonds2

About 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate

6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (PubChem CID 11582757) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
PubChem CID11582757
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H28FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,13,16H,9-12,14H2,1-4H3/t16-,23-/m0/s1
InChIKeyQZENTIAVZXGWRX-HJPURHCSSA-N
XLogP3.53
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (CID 11582757) is 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The InChIKey is QZENTIAVZXGWRX-HJPURHCSSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,13,16H,9-12,14H2,1-4H3/t16-,23-/m0/s1.
What are the key properties of 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 4a-O-methyl (4aR,8aS)-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is sourced from PubChem (CID 11582757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).