5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

C31H35FN4O3 — CID 174212050

About 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 174212050) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 174212050
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
• SMILES: O=C1c2ccc(O[C@H]3CCN(Cc4cc(F)c5nc([C@@H]6CCOC6)ccc5c4)C3)cc2CN1[C@H]1CCCNC1
• InChI: InChI=1S/C31H35FN4O3/c32-28-13-20(12-21-3-6-29(34-30(21)28)22-8-11-38-19-22)16-35-10-7-26(18-35)39-25-4-5-27-23(14-25)17-36(31(27)37)24-2-1-9-33-15-24/h3-6,12-14,22,24,26,33H,1-2,7-11,15-19H2/t22-,24+,26+/m1/s1
• InChIKey: OYSXUIJGGRJTNQ-CWDLOFLHSA-N
• XLogP: 4.24
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (CID 174212050) is 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is O=C1c2ccc(O[C@H]3CCN(Cc4cc(F)c5nc([C@@H]6CCOC6)ccc5c4)C3)cc2CN1[C@H]1CCCNC1.

What is the InChIKey of 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is OYSXUIJGGRJTNQ-CWDLOFLHSA-N. The full InChI is InChI=1S/C31H35FN4O3/c32-28-13-20(12-21-3-6-29(34-30(21)28)22-8-11-38-19-22)16-35-10-7-26(18-35)39-25-4-5-27-23(14-25)17-36(31(27)37)24-2-1-9-33-15-24/h3-6,12-14,22,24,26,33H,1-2,7-11,15-19H2/t22-,24+,26+/m1/s1.

What are the key properties of 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 530.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 174212050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).