(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C29H33FN4O3S — CID 71715251

About (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 71715251) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 71715251
• Molecular Formula: C29H33FN4O3S
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.23
• IUPAC Name: (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCC[C@H]3C)cc1)C2
• InChI: InChI=1S/C29H33FN4O3S/c1-21-4-3-14-33(21)25-9-11-27(12-10-25)38(35,36)32-15-13-23-16-28-22(17-29(23,19-32)20-37-2)18-31-34(28)26-7-5-24(30)6-8-26/h5-12,16,18,21H,3-4,13-15,17,19-20H2,1-2H3/t21-,29-/m1/s1
• InChIKey: PNDYVMUAFGXCNC-ONOMSOESSA-N
• XLogP: 4.67
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 71715251) is (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCC[C@H]3C)cc1)C2.

What is the InChIKey of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is PNDYVMUAFGXCNC-ONOMSOESSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-21-4-3-14-33(21)25-9-11-27(12-10-25)38(35,36)32-15-13-23-16-28-22(17-29(23,19-32)20-37-2)18-31-34(28)26-7-5-24(30)6-8-26/h5-12,16,18,21H,3-4,13-15,17,19-20H2,1-2H3/t21-,29-/m1/s1.

What are the key properties of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 536.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 71715251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).