4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine

C27H30FN5O4S — CID 56848975

About 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine

4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine (PubChem CID 56848975) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine
• PubChem CID: 56848975
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine
• SMILES: COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CCOCC3)c1)C2
• InChI: InChI=1S/C27H30FN5O4S/c1-36-19-27-14-20-15-30-33(23-4-2-22(28)3-5-23)26(20)12-21(27)6-7-32(18-27)38(34,35)25-13-24(16-29-17-25)31-8-10-37-11-9-31/h2-5,12-13,15-17H,6-11,14,18-19H2,1H3/t27-/m1/s1
• InChIKey: JGHOCLNXEAHKLJ-HHHXNRCGSA-N
• XLogP: 2.91
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine (CID 56848975) is 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine.

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

The canonical SMILES for 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine is COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CCOCC3)c1)C2.

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

The InChIKey is JGHOCLNXEAHKLJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-36-19-27-14-20-15-30-33(23-4-2-22(28)3-5-23)26(20)12-21(27)6-7-32(18-27)38(34,35)25-13-24(16-29-17-25)31-8-10-37-11-9-31/h2-5,12-13,15-17H,6-11,14,18-19H2,1H3/t27-/m1/s1.

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

4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine has a molecular weight of 539.63 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]morpholine is sourced from PubChem (CID 56848975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).