[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone

C79H75F3N8O8S — CID 162000641

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone (PubChem CID 162000641) has the molecular formula C79H75F3N8O8S and a molecular weight of 1353.58 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone
• PubChem CID: 162000641
• Molecular Formula: C79H75F3N8O8S
• Molecular Weight: 1353.58 g/mol
• Exact Mass: 1352.54
• IUPAC Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone
• SMILES: Cc1ccccc1C#Cc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)o1.NCc1ccc2c(c1)C1(CCN(C(=O)c3cc(C#Cc4ccccc4)ccn3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CSc4ccc(C(F)(F)F)cn4)o3)CC1)CO2
• InChI: InChI=1S/C27H25N3O2.C27H26N2O3.C25H24F3N3O3S/c28-18-22-8-9-25-23(16-22)27(19-32-25)11-14-30(15-12-27)26(31)24-17-21(10-13-29-24)7-6-20-4-2-1-3-5-20;1-19-4-2-3-5-21(19)7-8-22-9-11-25(32-22)26(30)29-14-12-27(13-15-29)18-31-24-10-6-20(17-28)16-23(24)27;26-25(27,28)17-2-6-22(30-13-17)35-14-18-3-5-21(34-18)23(32)31-9-7-24(8-10-31)15-33-20-4-1-16(12-29)11-19(20)24/h1-5,8-10,13,16-17H,11-12,14-15,18-19,28H2;2-6,9-11,16H,12-15,17-18,28H2,1H3;1-6,11,13H,7-10,12,14-15,29H2
• InChIKey: YSDWHQPGTRHVGP-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 218.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.58
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone?

The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone (CID 162000641) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone?

The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone is Cc1ccccc1C#Cc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)o1.NCc1ccc2c(c1)C1(CCN(C(=O)c3cc(C#Cc4ccccc4)ccn3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CSc4ccc(C(F)(F)F)cn4)o3)CC1)CO2.

What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone?

The InChIKey is YSDWHQPGTRHVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C27H26N2O3.C25H24F3N3O3S/c28-18-22-8-9-25-23(16-22)27(19-32-25)11-14-30(15-12-27)26(31)24-17-21(10-13-29-24)7-6-20-4-2-1-3-5-20;1-19-4-2-3-5-21(19)7-8-22-9-11-25(32-22)26(30)29-14-12-27(13-15-29)18-31-24-10-6-20(17-28)16-23(24)27;26-25(27,28)17-2-6-22(30-13-17)35-14-18-3-5-21(34-18)23(32)31-9-7-24(8-10-31)15-33-20-4-1-16(12-29)11-19(20)24/h1-5,8-10,13,16-17H,11-12,14-15,18-19,28H2;2-6,9-11,16H,12-15,17-18,28H2,1H3;1-6,11,13H,7-10,12,14-15,29H2.

What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone?

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 1353.58 g/mol, XLogP of 12.53, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)-2-pyridinyl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 162000641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).