cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C28H29FN4O5S — CID 66779432

About cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 66779432) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• PubChem CID: 66779432
• Molecular Formula: C28H29FN4O5S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.18
• IUPAC Name: cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)OCC3CCC3)C2)cn1
• InChI: InChI=1S/C28H29FN4O5S/c1-37-26-10-9-24(16-30-26)39(35,36)32-12-11-21-13-25-20(15-31-33(25)23-7-5-22(29)6-8-23)14-28(21,18-32)27(34)38-17-19-3-2-4-19/h5-10,13,15-16,19H,2-4,11-12,14,17-18H2,1H3/t28-/m0/s1
• InChIKey: JCTYKJNNEZYALX-NDEPHWFRSA-N
• XLogP: 3.78
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The IUPAC name of cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 66779432) is cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

What is the SMILES notation for cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The canonical SMILES for cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is COc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)OCC3CCC3)C2)cn1.

What is the InChIKey of cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The InChIKey is JCTYKJNNEZYALX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-37-26-10-9-24(16-30-26)39(35,36)32-12-11-21-13-25-20(15-31-33(25)23-7-5-22(29)6-8-23)14-28(21,18-32)27(34)38-17-19-3-2-4-19/h5-10,13,15-16,19H,2-4,11-12,14,17-18H2,1H3/t28-/m0/s1.

What are the key properties of cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (4aR)-1-(4-fluorophenyl)-6-[(6-methoxy-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 66779432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).