(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H30FN5O3S — CID 56848920

About (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 56848920) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 56848920
• Molecular Formula: C27H30FN5O3S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.21
• IUPAC Name: (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCC3)nc1)C2
• InChI: InChI=1S/C27H30FN5O3S/c1-2-36-19-27-15-20-16-30-33(23-6-4-22(28)5-7-23)25(20)14-21(27)10-13-32(18-27)37(34,35)24-8-9-26(29-17-24)31-11-3-12-31/h4-9,14,16-17H,2-3,10-13,15,18-19H2,1H3/t27-/m1/s1
• InChIKey: XYUXRXHKILWIKB-HHHXNRCGSA-N
• XLogP: 3.67
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 56848920) is (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

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

The canonical SMILES for (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCC3)nc1)C2.

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

The InChIKey is XYUXRXHKILWIKB-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-2-36-19-27-15-20-16-30-33(23-6-4-22(28)5-7-23)25(20)14-21(27)10-13-32(18-27)37(34,35)24-8-9-26(29-17-24)31-11-3-12-31/h4-9,14,16-17H,2-3,10-13,15,18-19H2,1H3/t27-/m1/s1.

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

(4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 523.63 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 56848920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).