(E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C108H115F3N12O12 — CID 158869938

About (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

(E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 158869938) has the molecular formula C108H115F3N12O12 and a molecular weight of 1830.17 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

• Compound Name: (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
• PubChem CID: 158869938
• Molecular Formula: C108H115F3N12O12
• Molecular Weight: 1830.17 g/mol
• Exact Mass: 1828.87
• IUPAC Name: (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.COc1cc2ncnc(N3CCC4(CC3)OCc3ccccc34)c2cc1OC.Cn1nc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCc1ccccc12.Nc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.O=C(c1ccc(N2CCCCC2)cc1)N1CCC2(CC1)OCc1ccccc12
• InChI: InChI=1S/C24H28N2O2.C23H24N2O3.C22H23N3O3.C21H22N2O2.C18H18F3N3O2/c27-23(19-8-10-21(11-9-19)25-14-4-1-5-15-25)26-16-12-24(13-17-26)22-7-3-2-6-20(22)18-28-24;1-17(26)24-20-9-6-18(7-10-20)8-11-22(27)25-14-12-23(13-15-25)21-5-3-2-4-19(21)16-28-23;1-26-19-11-16-18(12-20(19)27-2)23-14-24-21(16)25-9-7-22(8-10-25)17-6-4-3-5-15(17)13-28-22;22-18-8-5-16(6-9-18)7-10-20(24)23-13-11-21(12-14-23)19-4-2-1-3-17(19)15-25-21;1-23-14(10-15(22-23)18(19,20)21)16(25)24-8-6-17(7-9-24)13-5-3-2-4-12(13)11-26-17/h2-3,6-11H,1,4-5,12-18H2;2-11H,12-16H2,1H3,(H,24,26);3-6,11-12,14H,7-10,13H2,1-2H3;1-10H,11-15,22H2;2-5,10H,6-9,11H2,1H3/b;11-8+;;10-7+
• InChIKey: JBSHNMSYPZNJKQ-XYEDNYNPSA-N
• XLogP: 18.15
• TPSA: 251.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.17
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The IUPAC name of (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 158869938) is (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

What is the SMILES notation for (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The canonical SMILES for (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is CC(=O)Nc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.COc1cc2ncnc(N3CCC4(CC3)OCc3ccccc34)c2cc1OC.Cn1nc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCc1ccccc12.Nc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.O=C(c1ccc(N2CCCCC2)cc1)N1CCC2(CC1)OCc1ccccc12.

What is the InChIKey of (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The InChIKey is JBSHNMSYPZNJKQ-XYEDNYNPSA-N. The full InChI is InChI=1S/C24H28N2O2.C23H24N2O3.C22H23N3O3.C21H22N2O2.C18H18F3N3O2/c27-23(19-8-10-21(11-9-19)25-14-4-1-5-15-25)26-16-12-24(13-17-26)22-7-3-2-6-20(22)18-28-24;1-17(26)24-20-9-6-18(7-10-20)8-11-22(27)25-14-12-23(13-15-25)21-5-3-2-4-19(21)16-28-23;1-26-19-11-16-18(12-20(19)27-2)23-14-24-21(16)25-9-7-22(8-10-25)17-6-4-3-5-15(17)13-28-22;22-18-8-5-16(6-9-18)7-10-20(24)23-13-11-21(12-14-23)19-4-2-1-3-17(19)15-25-21;1-23-14(10-15(22-23)18(19,20)21)16(25)24-8-6-17(7-9-24)13-5-3-2-4-12(13)11-26-17/h2-3,6-11H,1,4-5,12-18H2;2-11H,12-16H2,1H3,(H,24,26);3-6,11-12,14H,7-10,13H2,1-2H3;1-10H,11-15,22H2;2-5,10H,6-9,11H2,1H3/b;11-8+;;10-7+;.

What are the key properties of (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

(E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 1830.17 g/mol, XLogP of 18.15, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-aminophenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1'-(6,7-dimethoxyquinazolin-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine];[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide;(4-piperidin-1-ylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 158869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).