[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone

C66H69F3N6O8S — CID 157324305

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2
InChIInChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3
InChIKeyBENKZBXEVZDXEN-UHFFFAOYSA-N
MW1163.37 g/mol
LogP9.71
Rot. Bonds7

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 157324305) has the molecular formula C66H69F3N6O8S and a molecular weight of 1163.37 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID157324305
Molecular FormulaC66H69F3N6O8S
Molecular Weight1163.37 g/mol
Exact Mass1162.48
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2
InChIInChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3
InChIKeyBENKZBXEVZDXEN-UHFFFAOYSA-N
XLogP9.71
TPSA200.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.37
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
CID 67279501
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
CID 67279577
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-fluorophenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-methoxyphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-bromo-3-methylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromophenyl)methanone
CID 158843423
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 67280239
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134794743
[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
CID 90368347
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone
CID 123979969
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 157324305) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc4ccccc4c3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BENKZBXEVZDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C21H21F3N2O2.C21H24N2O4S/c25-15-17-5-8-22-21(13-17)24(16-28-22)9-11-26(12-10-24)23(27)20-7-6-18-3-1-2-4-19(18)14-20;22-21(23,24)16-4-2-15(3-5-16)19(27)26-9-7-20(8-10-26)13-28-18-6-1-14(12-25)11-17(18)20;1-28(25,26)17-4-2-3-16(12-17)20(24)23-9-7-21(8-10-23)14-27-19-6-5-15(13-22)11-18(19)21/h1-8,13-14H,9-12,15-16,25H2;1-6,11H,7-10,12-13,25H2;2-6,11-12H,7-10,13-14,22H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 1163.37 g/mol, XLogP of 9.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 157324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).