1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one

C27H32F3N3O2 — CID 58956502

About 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 58956502) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one
• PubChem CID: 58956502
• Molecular Formula: C27H32F3N3O2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.24
• IUPAC Name: 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C27H32F3N3O2/c28-27(29,30)19-9-12-23-22(16-19)26-21(25(32-23)18-6-2-1-3-7-18)11-10-20(35-26)17-31-13-5-15-33-14-4-8-24(33)34/h1-3,6-7,9,12,16,20-21,25-26,31-32H,4-5,8,10-11,13-15,17H2/t20-,21+,25+,26+/m1/s1
• InChIKey: JOSBHAAUAWOQIX-SYUUKGODSA-N
• XLogP: 5.31
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one (CID 58956502) is 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one?

The InChIKey is JOSBHAAUAWOQIX-SYUUKGODSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c28-27(29,30)19-9-12-23-22(16-19)26-21(25(32-23)18-6-2-1-3-7-18)11-10-20(35-26)17-31-13-5-15-33-14-4-8-24(33)34/h1-3,6-7,9,12,16,20-21,25-26,31-32H,4-5,8,10-11,13-15,17H2/t20-,21+,25+,26+/m1/s1.

What are the key properties of 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one?

1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 487.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 58956502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).