8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C55H60F7N9O3 — CID 163439638

IUPAC8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(F)nc3)cc21.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCCCC4)nc3)cc21
InChIInChI=1S/C31H36F3N5O2.C23H20F4N4O.CH4/c1-37-26-20-35-25-8-6-22(23-7-9-27(36-19-23)41-17-5-14-38-12-3-2-4-13-38)18-24(25)28(26)30(29(37)40)10-15-39(16-11-30)21-31(32,33)34;1-30-18-12-28-17-4-2-14(15-3-5-19(24)29-11-15)10-16(17)20(18)22(21(30)32)6-8-31(9-7-22)13-23(25,26)27;/h6-9,18-20H,2-5,10-17,21H2,1H3;2-5,10-12H,6-9,13H2,1H3;1H4
InChIKeyAXKMOCWSNWMPAZ-UHFFFAOYSA-N
MW1028.13 g/mol
LogP10.37
Rot. Bonds9

About 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 163439638) has the molecular formula C55H60F7N9O3 and a molecular weight of 1028.13 g/mol. Its IUPAC name is 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID163439638
Molecular FormulaC55H60F7N9O3
Molecular Weight1028.13 g/mol
Exact Mass1027.47
IUPAC Name8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(F)nc3)cc21.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCCCC4)nc3)cc21
InChIInChI=1S/C31H36F3N5O2.C23H20F4N4O.CH4/c1-37-26-20-35-25-8-6-22(23-7-9-27(36-19-23)41-17-5-14-38-12-3-2-4-13-38)18-24(25)28(26)30(29(37)40)10-15-39(16-11-30)21-31(32,33)34;1-30-18-12-28-17-4-2-14(15-3-5-19(24)29-11-15)10-16(17)20(18)22(21(30)32)6-8-31(9-7-22)13-23(25,26)27;/h6-9,18-20H,2-5,10-17,21H2,1H3;2-5,10-12H,6-9,13H2,1H3;1H4
InChIKeyAXKMOCWSNWMPAZ-UHFFFAOYSA-N
XLogP10.37
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.13
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 163439638) is 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is C.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(F)nc3)cc21.CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2c1cnc1ccc(-c3ccc(OCCCN4CCCCC4)nc3)cc21.
What is the InChIKey of 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is AXKMOCWSNWMPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2.C23H20F4N4O.CH4/c1-37-26-20-35-25-8-6-22(23-7-9-27(36-19-23)41-17-5-14-38-12-3-2-4-13-38)18-24(25)28(26)30(29(37)40)10-15-39(16-11-30)21-31(32,33)34;1-30-18-12-28-17-4-2-14(15-3-5-19(24)29-11-15)10-16(17)20(18)22(21(30)32)6-8-31(9-7-22)13-23(25,26)27;/h6-9,18-20H,2-5,10-17,21H2,1H3;2-5,10-12H,6-9,13H2,1H3;1H4.
What are the key properties of 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 1028.13 g/mol, XLogP of 10.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 163439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).