5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

C31H36FN5O3 — CID 174208661

About 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 174208661) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 174208661
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-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(N6CCOCC6)ccc5c4)C3)cc2CN1[C@H]1CCCNC1
• InChI: InChI=1S/C31H36FN5O3/c32-28-15-21(14-22-3-6-29(34-30(22)28)36-10-12-39-13-11-36)18-35-9-7-26(20-35)40-25-4-5-27-23(16-25)19-37(31(27)38)24-2-1-8-33-17-24/h3-6,14-16,24,26,33H,1-2,7-13,17-20H2/t24-,26-/m0/s1
• InChIKey: QBXUNPNFZYZDAZ-AHWVRZQESA-N
• XLogP: 3.57
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (CID 174208661) is 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-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(N6CCOCC6)ccc5c4)C3)cc2CN1[C@H]1CCCNC1.

What is the InChIKey of 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is QBXUNPNFZYZDAZ-AHWVRZQESA-N. The full InChI is InChI=1S/C31H36FN5O3/c32-28-15-21(14-22-3-6-29(34-30(22)28)36-10-12-39-13-11-36)18-35-9-7-26(20-35)40-25-4-5-27-23(16-25)19-37(31(27)38)24-2-1-8-33-17-24/h3-6,14-16,24,26,33H,1-2,7-13,17-20H2/t24-,26-/m0/s1.

What are the key properties of 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?

5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 545.66 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 174208661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).