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

C23H26FN3O4 — CID 58333360

IUPAC6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H26FN3O4/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/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1
InChIKeyOGTNXHPHLOCRNH-QHCPKHFHSA-N
MW427.48 g/mol
LogP3.75
Rot. Bonds2

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

6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (PubChem CID 58333360) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
PubChem CID58333360
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H26FN3O4/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/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1
InChIKeyOGTNXHPHLOCRNH-QHCPKHFHSA-N
XLogP3.75
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)-6,6-dimethylpiperidine-3-carboxylate
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ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
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[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate
CID 9978051
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate
CID 10362388
(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one
CID 11152360
(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
CID 11212796
3-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]propanal
CID 11327310
2-[(4'aS,5S)-1'-(4-fluorophenyl)-4'a-methyl-2-oxospiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-3-yl]acetic acid
CID 11361908
(4'aS,5S)-3-acetyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
CID 11383875
(4aR,8aS)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8,8a,9-hexahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate
CID 11582757
1-[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-2,2-dimethylpropan-1-one
CID 11696325

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate (CID 58333360) is 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
The InChIKey is OGTNXHPHLOCRNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FN3O4/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/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1.
What are the key properties of 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate?
6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.75, 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)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate is sourced from PubChem (CID 58333360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).